 Entering Gaussian System, Link 0=g09
 Input=val_RR_Trans_Neu_CuCl.com
 Output=val_RR_Trans_Neu_CuCl.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-19425.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     19426.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                23-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Fri Jul 23 14:44:53 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ---------------------
 Val_RR_Trans_Neu_CuCl
 ---------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.94653  -0.08475   0.42009 
 C                    -4.29445  -0.82508   0.29013 
 C                    -5.49105   0.04345   0.66291 
 H                    -5.35451   0.50378   1.63723 
 H                    -6.38292  -0.57358   0.70862 
 H                    -5.66219   0.82824  -0.06384 
 C                    -4.48011  -1.48161  -1.07431 
 H                    -3.64938  -2.12772  -1.34532 
 H                    -4.59853  -0.73782  -1.85728 
 H                    -5.37368  -2.09665  -1.06753 
 C                    -2.61041   0.8739   -0.7032 
 O                    -1.52606   0.91997  -1.23037 
 N                    -1.81117  -1.0107    0.57517 
 H                    -1.79825  -1.35348   1.52321 
 H                    -1.93267  -1.81636  -0.02165 
 Cu                   -0.01859  -0.22844   0.07581 
 H                     4.977    -0.29737   0.33455 
 H                     4.61406   2.12721  -0.01711 
 H                     3.98632   1.80988  -1.62997 
 C                     4.64555   1.43392  -0.85243 
 C                     4.26523   0.02288  -0.41952 
 H                     3.6817   -0.67501  -2.40341 
 C                     4.33974  -0.9582   -1.58536 
 H                     4.08975  -1.9717   -1.28481 
 O                     3.53762  -1.87988   1.53829 
 C                     2.89494   0.01708   0.27993 
 H                     5.65417   1.43684  -1.25248 
 N                     1.77069   0.45573  -0.56 
 C                     2.54309  -1.31866   0.89779 
 O                     1.43989  -1.80522   0.84454 
 H                     3.24488  -2.69756   1.94746 
 H                     5.34832  -0.97532  -1.98457 
 Cl                   -0.03975   1.21346   1.96881 
 H                    -4.23145  -1.61447   1.0364 
 H                    -2.97259   0.53218   1.31361 
 O                    -3.58826   1.68261  -1.02418 
 H                    -3.29854   2.2876   -1.71141 
 H                     2.94231   0.70072   1.1241 
 H                     1.74938   1.47118  -0.58521 
 H                     1.89493   0.13496  -1.50843 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     40 NQM=       40 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          35           1           1          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  34.9688527   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.8218740   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  17.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Fri Jul 23 14:44:54 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5433         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5145         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4733         calculate D2E/DX2 analytically  !
 ! R4    R(1,35)                 1.0861         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5248         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5255         calculate D2E/DX2 analytically  !
 ! R7    R(2,34)                 1.0881         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0862         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0855         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0832         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0867         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0864         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0848         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2066         calculate D2E/DX2 analytically  !
 ! R15   R(11,36)                1.3089         calculate D2E/DX2 analytically  !
 ! R16   R(13,14)                1.0082         calculate D2E/DX2 analytically  !
 ! R17   R(13,15)                1.01           calculate D2E/DX2 analytically  !
 ! R18   R(13,16)                2.0186         calculate D2E/DX2 analytically  !
 ! R19   R(16,28)                2.0184         calculate D2E/DX2 analytically  !
 ! R20   R(16,33)                2.3797         calculate D2E/DX2 analytically  !
 ! R21   R(17,21)                1.0853         calculate D2E/DX2 analytically  !
 ! R22   R(18,20)                1.086          calculate D2E/DX2 analytically  !
 ! R23   R(19,20)                1.0865         calculate D2E/DX2 analytically  !
 ! R24   R(20,21)                1.5242         calculate D2E/DX2 analytically  !
 ! R25   R(20,27)                1.0851         calculate D2E/DX2 analytically  !
 ! R26   R(21,23)                1.5255         calculate D2E/DX2 analytically  !
 ! R27   R(21,26)                1.5385         calculate D2E/DX2 analytically  !
 ! R28   R(22,23)                1.0874         calculate D2E/DX2 analytically  !
 ! R29   R(23,24)                1.0863         calculate D2E/DX2 analytically  !
 ! R30   R(23,32)                1.0848         calculate D2E/DX2 analytically  !
 ! R31   R(25,29)                1.3093         calculate D2E/DX2 analytically  !
 ! R32   R(25,31)                0.9601         calculate D2E/DX2 analytically  !
 ! R33   R(26,28)                1.4703         calculate D2E/DX2 analytically  !
 ! R34   R(26,29)                1.5132         calculate D2E/DX2 analytically  !
 ! R35   R(26,38)                1.0873         calculate D2E/DX2 analytically  !
 ! R36   R(28,39)                1.016          calculate D2E/DX2 analytically  !
 ! R37   R(28,40)                1.0089         calculate D2E/DX2 analytically  !
 ! R38   R(29,30)                1.2069         calculate D2E/DX2 analytically  !
 ! R39   R(36,37)                0.9603         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             115.786          calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             112.3611         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,35)             108.7109         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            107.7503         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,35)            104.8297         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,35)            106.7917         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              113.0516         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.8335         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,34)             103.8677         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.6097         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,34)             106.9165         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,34)             107.9537         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              111.225          calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.347          calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.8778         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.8433         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.3385         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              108.076          calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              112.6985         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.2982         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.7953         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              108.0975         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.1064         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.6305         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            123.207          calculate D2E/DX2 analytically  !
 ! A26   A(1,11,36)            114.0269         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,36)           122.7285         calculate D2E/DX2 analytically  !
 ! A28   A(1,13,14)            108.8172         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,15)            110.2704         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,16)            114.5044         calculate D2E/DX2 analytically  !
 ! A31   A(14,13,15)           106.6185         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,16)           110.6711         calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           105.6513         calculate D2E/DX2 analytically  !
 ! A34   A(13,16,33)            91.7265         calculate D2E/DX2 analytically  !
 ! A35   A(28,16,33)            93.0426         calculate D2E/DX2 analytically  !
 ! A36   A(18,20,19)           108.1768         calculate D2E/DX2 analytically  !
 ! A37   A(18,20,21)           111.4261         calculate D2E/DX2 analytically  !
 ! A38   A(18,20,27)           107.9881         calculate D2E/DX2 analytically  !
 ! A39   A(19,20,21)           111.8517         calculate D2E/DX2 analytically  !
 ! A40   A(19,20,27)           107.4108         calculate D2E/DX2 analytically  !
 ! A41   A(21,20,27)           109.8255         calculate D2E/DX2 analytically  !
 ! A42   A(17,21,20)           107.8717         calculate D2E/DX2 analytically  !
 ! A43   A(17,21,23)           108.0105         calculate D2E/DX2 analytically  !
 ! A44   A(17,21,26)           105.4943         calculate D2E/DX2 analytically  !
 ! A45   A(20,21,23)           111.4768         calculate D2E/DX2 analytically  !
 ! A46   A(20,21,26)           110.7852         calculate D2E/DX2 analytically  !
 ! A47   A(23,21,26)           112.8622         calculate D2E/DX2 analytically  !
 ! A48   A(21,23,22)           112.2027         calculate D2E/DX2 analytically  !
 ! A49   A(21,23,24)           112.1687         calculate D2E/DX2 analytically  !
 ! A50   A(21,23,32)           109.6808         calculate D2E/DX2 analytically  !
 ! A51   A(22,23,24)           108.1714         calculate D2E/DX2 analytically  !
 ! A52   A(22,23,32)           106.8509         calculate D2E/DX2 analytically  !
 ! A53   A(24,23,32)           107.5204         calculate D2E/DX2 analytically  !
 ! A54   A(29,25,31)           109.9955         calculate D2E/DX2 analytically  !
 ! A55   A(21,26,28)           114.847          calculate D2E/DX2 analytically  !
 ! A56   A(21,26,29)           113.3322         calculate D2E/DX2 analytically  !
 ! A57   A(21,26,38)           108.1676         calculate D2E/DX2 analytically  !
 ! A58   A(28,26,29)           108.591          calculate D2E/DX2 analytically  !
 ! A59   A(28,26,38)           106.8131         calculate D2E/DX2 analytically  !
 ! A60   A(29,26,38)           104.3671         calculate D2E/DX2 analytically  !
 ! A61   A(16,28,26)           113.3758         calculate D2E/DX2 analytically  !
 ! A62   A(16,28,39)           109.1482         calculate D2E/DX2 analytically  !
 ! A63   A(16,28,40)           107.3092         calculate D2E/DX2 analytically  !
 ! A64   A(26,28,39)           109.1712         calculate D2E/DX2 analytically  !
 ! A65   A(26,28,40)           110.3657         calculate D2E/DX2 analytically  !
 ! A66   A(39,28,40)           107.2795         calculate D2E/DX2 analytically  !
 ! A67   A(25,29,26)           113.6717         calculate D2E/DX2 analytically  !
 ! A68   A(25,29,30)           122.8944         calculate D2E/DX2 analytically  !
 ! A69   A(26,29,30)           123.3941         calculate D2E/DX2 analytically  !
 ! A70   A(11,36,37)           109.8368         calculate D2E/DX2 analytically  !
 ! A71   L(13,16,28,33,-1)     184.7691         calculate D2E/DX2 analytically  !
 ! A72   L(13,16,28,33,-2)     180.1799         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -77.7788         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            50.0603         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,34)          166.7043         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           157.8289         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -74.3321         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,34)           42.3119         calculate D2E/DX2 analytically  !
 ! D7    D(35,1,2,3)            39.8501         calculate D2E/DX2 analytically  !
 ! D8    D(35,1,2,7)           167.6891         calculate D2E/DX2 analytically  !
 ! D9    D(35,1,2,34)          -75.6668         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)         -134.5145         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,36)           47.6638         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)          -7.7673         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,36)         174.411          calculate D2E/DX2 analytically  !
 ! D14   D(35,1,11,12)         105.7196         calculate D2E/DX2 analytically  !
 ! D15   D(35,1,11,36)         -72.1021         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)          -77.0998         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)           39.5121         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          158.4857         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         154.1754         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)         -89.2126         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          29.7609         calculate D2E/DX2 analytically  !
 ! D22   D(35,1,13,14)          42.0085         calculate D2E/DX2 analytically  !
 ! D23   D(35,1,13,15)         158.6205         calculate D2E/DX2 analytically  !
 ! D24   D(35,1,13,16)         -82.406          calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -51.805          calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -170.8012         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             69.5053         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            179.7197         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             60.7234         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -58.97           calculate D2E/DX2 analytically  !
 ! D31   D(34,2,3,4)            61.8784         calculate D2E/DX2 analytically  !
 ! D32   D(34,2,3,5)           -57.1178         calculate D2E/DX2 analytically  !
 ! D33   D(34,2,3,6)          -176.8113         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             53.0435         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -68.5885         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           172.3458         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -178.3652         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             60.0028         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -59.063          calculate D2E/DX2 analytically  !
 ! D40   D(34,2,7,8)           -61.1489         calculate D2E/DX2 analytically  !
 ! D41   D(34,2,7,9)           177.2191         calculate D2E/DX2 analytically  !
 ! D42   D(34,2,7,10)           58.1533         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,36,37)         177.4486         calculate D2E/DX2 analytically  !
 ! D44   D(12,11,36,37)         -0.3848         calculate D2E/DX2 analytically  !
 ! D45   D(1,13,16,33)          69.64           calculate D2E/DX2 analytically  !
 ! D46   D(14,13,16,33)        -53.7849         calculate D2E/DX2 analytically  !
 ! D47   D(15,13,16,33)       -168.8187         calculate D2E/DX2 analytically  !
 ! D48   D(1,13,28,26)         143.3737         calculate D2E/DX2 analytically  !
 ! D49   D(1,13,28,39)          19.7748         calculate D2E/DX2 analytically  !
 ! D50   D(1,13,28,40)         -95.6254         calculate D2E/DX2 analytically  !
 ! D51   D(14,13,28,26)         18.1578         calculate D2E/DX2 analytically  !
 ! D52   D(14,13,28,39)       -105.4412         calculate D2E/DX2 analytically  !
 ! D53   D(14,13,28,40)        139.1586         calculate D2E/DX2 analytically  !
 ! D54   D(15,13,28,26)        -96.2805         calculate D2E/DX2 analytically  !
 ! D55   D(15,13,28,39)        140.1206         calculate D2E/DX2 analytically  !
 ! D56   D(15,13,28,40)         24.7204         calculate D2E/DX2 analytically  !
 ! D57   D(33,16,28,26)         71.6933         calculate D2E/DX2 analytically  !
 ! D58   D(33,16,28,39)        -50.2306         calculate D2E/DX2 analytically  !
 ! D59   D(33,16,28,40)       -166.1785         calculate D2E/DX2 analytically  !
 ! D60   D(18,20,21,17)        -60.2862         calculate D2E/DX2 analytically  !
 ! D61   D(18,20,21,23)       -178.7089         calculate D2E/DX2 analytically  !
 ! D62   D(18,20,21,26)         54.7137         calculate D2E/DX2 analytically  !
 ! D63   D(19,20,21,17)        178.4874         calculate D2E/DX2 analytically  !
 ! D64   D(19,20,21,23)         60.0647         calculate D2E/DX2 analytically  !
 ! D65   D(19,20,21,26)        -66.5127         calculate D2E/DX2 analytically  !
 ! D66   D(27,20,21,17)         59.3259         calculate D2E/DX2 analytically  !
 ! D67   D(27,20,21,23)        -59.0968         calculate D2E/DX2 analytically  !
 ! D68   D(27,20,21,26)        174.3258         calculate D2E/DX2 analytically  !
 ! D69   D(17,21,23,22)       -177.4644         calculate D2E/DX2 analytically  !
 ! D70   D(17,21,23,24)         60.5284         calculate D2E/DX2 analytically  !
 ! D71   D(17,21,23,32)        -58.8766         calculate D2E/DX2 analytically  !
 ! D72   D(20,21,23,22)        -59.1249         calculate D2E/DX2 analytically  !
 ! D73   D(20,21,23,24)        178.8679         calculate D2E/DX2 analytically  !
 ! D74   D(20,21,23,32)         59.4629         calculate D2E/DX2 analytically  !
 ! D75   D(26,21,23,22)         66.3078         calculate D2E/DX2 analytically  !
 ! D76   D(26,21,23,24)        -55.6994         calculate D2E/DX2 analytically  !
 ! D77   D(26,21,23,32)       -175.1044         calculate D2E/DX2 analytically  !
 ! D78   D(17,21,26,28)        178.5943         calculate D2E/DX2 analytically  !
 ! D79   D(17,21,26,29)        -55.7893         calculate D2E/DX2 analytically  !
 ! D80   D(17,21,26,38)         59.4219         calculate D2E/DX2 analytically  !
 ! D81   D(20,21,26,28)         62.1164         calculate D2E/DX2 analytically  !
 ! D82   D(20,21,26,29)       -172.2672         calculate D2E/DX2 analytically  !
 ! D83   D(20,21,26,38)        -57.056          calculate D2E/DX2 analytically  !
 ! D84   D(23,21,26,28)        -63.6895         calculate D2E/DX2 analytically  !
 ! D85   D(23,21,26,29)         61.927          calculate D2E/DX2 analytically  !
 ! D86   D(23,21,26,38)        177.1382         calculate D2E/DX2 analytically  !
 ! D87   D(31,25,29,26)        176.9686         calculate D2E/DX2 analytically  !
 ! D88   D(31,25,29,30)         -0.806          calculate D2E/DX2 analytically  !
 ! D89   D(21,26,28,16)        157.1076         calculate D2E/DX2 analytically  !
 ! D90   D(21,26,28,39)        -80.9814         calculate D2E/DX2 analytically  !
 ! D91   D(21,26,28,40)         36.6968         calculate D2E/DX2 analytically  !
 ! D92   D(29,26,28,16)         29.0648         calculate D2E/DX2 analytically  !
 ! D93   D(29,26,28,39)        150.9758         calculate D2E/DX2 analytically  !
 ! D94   D(29,26,28,40)        -91.346          calculate D2E/DX2 analytically  !
 ! D95   D(38,26,28,16)        -82.9671         calculate D2E/DX2 analytically  !
 ! D96   D(38,26,28,39)         38.9439         calculate D2E/DX2 analytically  !
 ! D97   D(38,26,28,40)        156.6221         calculate D2E/DX2 analytically  !
 ! D98   D(21,26,29,25)         43.3491         calculate D2E/DX2 analytically  !
 ! D99   D(21,26,29,30)       -138.889          calculate D2E/DX2 analytically  !
 ! D100  D(28,26,29,25)        172.2443         calculate D2E/DX2 analytically  !
 ! D101  D(28,26,29,30)         -9.9938         calculate D2E/DX2 analytically  !
 ! D102  D(38,26,29,25)        -74.1034         calculate D2E/DX2 analytically  !
 ! D103  D(38,26,29,30)        103.6585         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    224 maximum allowed number of steps=    240.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 14:44:54 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.946530   -0.084750    0.420090
      2          6           0       -4.294450   -0.825080    0.290130
      3          6           0       -5.491050    0.043450    0.662910
      4          1           0       -5.354510    0.503780    1.637230
      5          1           0       -6.382920   -0.573580    0.708620
      6          1           0       -5.662190    0.828240   -0.063840
      7          6           0       -4.480110   -1.481610   -1.074310
      8          1           0       -3.649380   -2.127720   -1.345320
      9          1           0       -4.598530   -0.737820   -1.857280
     10          1           0       -5.373680   -2.096650   -1.067530
     11          6           0       -2.610410    0.873900   -0.703200
     12          8           0       -1.526060    0.919970   -1.230370
     13          7           0       -1.811170   -1.010700    0.575170
     14          1           0       -1.798250   -1.353480    1.523210
     15          1           0       -1.932670   -1.816360   -0.021650
     16         29           0       -0.018590   -0.228440    0.075810
     17          1           0        4.977000   -0.297370    0.334550
     18          1           0        4.614060    2.127210   -0.017110
     19          1           0        3.986320    1.809880   -1.629970
     20          6           0        4.645550    1.433920   -0.852430
     21          6           0        4.265230    0.022880   -0.419520
     22          1           0        3.681700   -0.675010   -2.403410
     23          6           0        4.339740   -0.958200   -1.585360
     24          1           0        4.089750   -1.971700   -1.284810
     25          8           0        3.537620   -1.879880    1.538290
     26          6           0        2.894940    0.017080    0.279930
     27          1           0        5.654170    1.436840   -1.252480
     28          7           0        1.770690    0.455730   -0.560000
     29          6           0        2.543090   -1.318660    0.897790
     30          8           0        1.439890   -1.805220    0.844540
     31          1           0        3.244880   -2.697560    1.947460
     32          1           0        5.348320   -0.975320   -1.984570
     33         17           0       -0.039750    1.213460    1.968810
     34          1           0       -4.231450   -1.614470    1.036400
     35          1           0       -2.972590    0.532180    1.313610
     36          8           0       -3.588260    1.682610   -1.024180
     37          1           0       -3.298540    2.287600   -1.711410
     38          1           0        2.942310    0.700720    1.124100
     39          1           0        1.749380    1.471180   -0.585210
     40          1           0        1.894930    0.134960   -1.508430
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543330   0.000000
     3  C    2.559293   1.524848   0.000000
     4  H    2.761551   2.168934   1.086207   0.000000
     5  H    3.482956   2.144783   1.085471   1.755178   0.000000
     6  H    2.905606   2.174735   1.083213   1.758858   1.755348
     7  C    2.556622   1.525516   2.523042   3.472578   2.761167
     8  H    2.790053   2.188077   3.484066   4.327570   3.755830
     9  H    2.888255   2.170587   2.785378   3.784795   3.129675
    10  H    3.485945   2.150551   2.754674   3.752110   2.548140
    11  C    1.514519   2.590218   3.294540   3.625560   4.280218
    12  O    2.398169   3.608477   4.480395   4.801393   5.438700
    13  N    1.473253   2.506468   3.828896   3.997109   4.594538
    14  H    2.035951   2.833850   4.040829   4.013652   4.721335
    15  H    2.054634   2.580281   4.073031   4.454652   4.677876
    16  Cu   2.951611   4.322602   5.510574   5.607693   6.405019
    17  H    7.926844   9.286562  10.478743  10.444085  11.369433
    18  H    7.889641   9.389993  10.340103  10.234488  11.347005
    19  H    7.473739   8.899492   9.909496   9.981563  10.893623
    20  C    7.846359   9.291508  10.343129  10.347211  11.317866
    21  C    7.261268   8.630803   9.816164   9.848903  10.724344
    22  H    7.228692   8.420015   9.698342   9.968421  10.535255
    23  C    7.607528   8.836539  10.134222  10.319930  10.972042
    24  H    7.481744   8.607554   9.982293  10.191191  10.751991
    25  O    6.820342   8.000739   9.272668   9.206606  10.040512
    26  C    5.844038   7.238554   8.394772   8.374519   9.306521
    27  H    8.892962  10.318477  11.394129  11.419810  12.360390
    28  N    4.848181   6.256926   7.375524   7.456447   8.315662
    29  C    5.646827   6.882211   8.152173   8.138805   8.959050
    30  O    4.730841   5.843860   7.175549   7.219675   7.920339
    31  H    6.891531   7.943200   9.245522   9.181194   9.936828
    32  H    8.682168   9.908574  11.204418  11.395426  12.043117
    33  Cl   3.540233   5.007603   5.726340   5.372175   6.709500
    34  H    2.090670   1.088129   2.115369   2.471688   2.412409
    35  H    1.086121   2.153365   2.646679   2.403972   3.635804
    36  O    2.370927   2.917983   3.025513   3.404759   3.987871
    37  H    3.208621   3.832333   3.934553   4.315370   4.853483
    38  H    5.982560   7.442732   8.471497   8.315005   9.421060
    39  H    5.048081   6.524332   7.484654   7.506021   8.484653
    40  H    5.216052   6.516511   7.699077   7.911105   8.598845
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784559   0.000000
     8  H    3.798854   1.086746   0.000000
     9  H    2.607747   1.086411   1.759207   0.000000
    10  H    3.105739   1.084798   1.746809   1.752422   0.000000
    11  C    3.118369   3.030170   3.240602   2.807519   4.073397
    12  O    4.298462   3.810296   3.716196   3.547021   4.891901
    13  N    4.315135   3.172662   2.883580   3.709535   4.070532
    14  H    4.712607   3.735760   3.500656   4.432642   4.477492
    15  H    4.572200   2.776617   2.190009   3.411685   3.607350
    16  Cu   5.743370   4.774764   4.336993   4.997215   5.785709
    17  H   10.705983   9.634534   8.977003   9.833051  10.599048
    18  H   10.358128   9.840995   9.388984   9.821733  10.894922
    19  H    9.823957   9.100720   8.595908   8.957795  10.158096
    20  C   10.355589   9.582652   9.040690   9.548780  10.625261
    21  C    9.966383   8.897933   8.253680   9.011773   9.890445
    22  H    9.748930   8.308565   7.548156   8.298458   9.263128
    23  C   10.273509   8.850135   8.077836   8.945120   9.793607
    24  H   10.219137   8.586443   7.740939   8.794111   9.466749
    25  O    9.723026   8.442055   7.747877   8.889946   9.287010
    26  C    8.602362   7.646659   7.075997   7.828770   8.640230
    27  H   11.394879  10.547641   9.963471  10.498228  11.581590
    28  N    7.458729   6.564320   6.055419   6.608666   7.603568
    29  C    8.535838   7.296648   6.635722   7.676622   8.194083
    30  O    7.628880   6.231622   5.549789   6.700872   7.082773
    31  H    9.788385   8.383621   7.661458   8.935083   9.150455
    32  H   11.321368   9.883468   9.093694   9.950499  10.819410
    33  Cl   5.990984   6.020031   5.930967   6.263301   6.973306
    34  H    3.037166   2.129455   2.504959   3.045759   2.442071
    35  H    3.036275   3.468448   3.821390   3.783005   4.283201
    36  O    2.439956   3.287887   3.824328   2.751942   4.180001
    37  H    3.229715   4.001118   4.444340   3.296122   4.893101
    38  H    8.687053   8.042878   7.586072   8.235429   9.043462
    39  H    7.457652   6.911203   6.532722   6.840600   7.981230
    40  H    7.725124   6.591122   5.990467   6.561133   7.616244
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206584   0.000000
    13  N    2.413448   2.658712   0.000000
    14  H    3.252342   3.581182   1.008189   0.000000
    15  H    2.856806   3.018913   1.009972   1.618307   0.000000
    16  Cu   2.922249   2.301612   2.018572   2.554970   2.488914
    17  H    7.747102   6.798579   6.829787   6.959331   7.083625
    18  H    7.364406   6.374206   7.175016   7.456910   7.642738
    19  H    6.726946   5.598031   6.813898   7.308258   7.125360
    20  C    7.279069   6.204495   7.050067   7.411870   7.384273
    21  C    6.933912   5.916189   6.243423   6.514166   6.477273
    22  H    6.699290   5.571422   6.257495   6.775582   6.204564
    23  C    7.241504   6.169372   6.519535   6.891616   6.521101
    24  H    7.302592   6.316806   6.261302   6.552535   6.155424
    25  O    7.099708   6.414475   5.503874   5.361794   5.688719
    26  C    5.657700   4.758304   4.826072   5.044820   5.172840
    27  H    8.301921   7.198843   8.066105   8.427865   8.346160
    28  N    4.403341   3.396097   4.033454   4.511135   4.378023
    29  C    5.824865   5.108670   4.377043   4.386296   4.596249
    30  O    5.096873   4.530869   3.357561   3.339193   3.482035
    31  H    7.352941   6.778421   5.503846   5.236382   5.609005
    32  H    8.270605   7.170638   7.603408   7.970006   7.587702
    33  Cl   3.723336   3.539775   3.166552   3.143257   4.089607
    34  H    3.441797   4.345201   2.536735   2.495108   2.538625
    35  H    2.077371   2.952061   2.067527   2.231305   2.894822
    36  O    1.308904   2.208348   3.601373   4.348698   3.998604
    37  H    1.867768   2.289868   4.280129   5.096185   4.643638
    38  H    5.848223   5.055485   5.081914   5.181885   5.604807
    39  H    4.402094   3.383574   4.492630   5.000982   4.968200
    40  H    4.636002   3.520899   4.403306   5.004585   4.546283
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    5.002761   0.000000
    18  H    5.197996   2.476687   0.000000
    19  H    4.806635   3.046521   1.759566   0.000000
    20  C    5.037784   2.125123   1.086003   1.086508   0.000000
    21  C    4.319679   1.085264   2.170673   2.176315   1.524168
    22  H    4.476394   3.052350   3.796862   2.620244   2.789647
    23  C    4.720919   2.128110   3.471947   2.790907   2.520505
    24  H    4.665694   2.492573   4.322387   3.798708   3.477659
    25  O    4.184822   2.454617   4.431113   4.884008   4.233712
    26  C    2.930973   2.106380   2.737929   2.837774   2.520776
    27  H    6.059515   2.446366   1.756297   1.750252   1.085064
    28  N    2.018382   3.412888   3.342653   2.808483   3.050769
    29  C    2.902832   2.698924   4.123103   4.273201   3.880761
    30  O    2.281303   3.878769   5.126578   5.067194   4.862920
    31  H    4.499985   3.370850   5.386334   5.802134   5.183665
    32  H    5.797130   2.444547   3.746429   3.120597   2.753192
    33  Cl   2.379700   5.488278   5.141669   5.432879   5.473576
    34  H    4.537841   9.328606   9.661941   9.293409   9.574001
    35  H    3.291931   8.052496   7.865888   7.663133   7.971256
    36  O    4.195788   8.895513   8.275863   7.599832   8.239355
    37  H    4.503630   8.908007   8.093554   7.300961   8.035868
    38  H    3.275543   2.399903   2.476284   3.147236   2.710218
    39  H    2.539955   3.793581   2.993243   2.492016   2.908710
    40  H    2.510664   3.616993   3.686023   2.682171   3.111839
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.182516   0.000000
    23  C    1.525534   1.087391   0.000000
    24  H    2.181254   1.760448   1.086282   0.000000
    25  O    2.825408   4.124254   3.354114   2.878050   0.000000
    26  C    1.538492   2.880676   2.553023   2.798433   2.365368
    27  H    2.149944   3.110496   2.752227   3.750547   4.823776
    28  N    2.535710   2.885947   3.106538   3.434502   3.602768
    29  C    2.549667   3.550865   3.086084   2.753609   1.309312
    30  O    3.594766   4.105151   3.876982   3.403470   2.210732
    31  H    3.747600   4.817841   4.087164   3.418808   0.960061
    32  H    2.149155   1.744487   1.084848   1.751124   4.062931
    33  Cl   5.065023   6.044156   6.043853   6.146874   4.748860
    34  H    8.774633   8.679448   8.987192   8.646271   7.789787
    35  H    7.459837   7.717067   8.005962   7.930816   6.946319
    36  O    8.049697   7.766142   8.375081   8.507276   8.368737
    37  H    8.000535   7.614438   8.300267   8.538762   8.640690
    38  H    2.142976   3.857805   3.470735   3.776413   2.680568
    39  H    2.907667   3.412601   3.689465   4.221397   4.351627
    40  H    2.610864   2.156290   2.679181   3.050452   4.005061
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.460831   0.000000
    28  N    1.470318   4.064914   0.000000
    29  C    1.513192   4.679237   2.422852   0.000000
    30  O    2.399319   5.715645   2.682174   1.206908   0.000000
    31  H    3.205056   5.756523   4.289968   1.869674   2.295799
    32  H    3.483086   2.539294   4.108131   4.036731   4.895756
    33  Cl   3.591107   6.545787   3.201051   3.772238   3.544820
    34  H    7.349805  10.595987   6.546748   6.782412   5.677789
    35  H    5.980111   9.045674   5.100487   5.832773   5.015321
    36  O    6.819573   9.248515   5.517159   7.091900   6.398388
    37  H    6.890565   9.004745   5.511677   7.344227   6.762897
    38  H    1.087304   3.680243   2.066133   2.070867   2.935158
    39  H    2.043326   3.961542   1.015986   3.257679   3.588142
    40  H    2.052352   3.986513   1.008885   2.884964   3.083477
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.780317   0.000000
    33  Cl   5.107380   7.032160   0.000000
    34  H    7.609115  10.065126   5.141685   0.000000
    35  H    7.034907   9.076789   3.081393   2.503933   0.000000
    36  O    8.643398   9.372801   4.665835   3.940865   2.677275
    37  H    9.003083   9.246051   5.031651   4.862811   3.512619
    38  H    3.509669   4.273385   3.141515   7.538609   5.920335
    39  H    5.101895   4.571208   3.128965   6.922513   5.175349
    40  H    4.667838   3.658597   4.122784   6.860699   5.640429
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960331   0.000000
    38  H    6.944607   7.036087   0.000000
    39  H    5.359832   5.236064   2.222258   0.000000
    40  H    5.717962   5.625584   2.889170   1.630645   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.873698   -0.252034    0.216041
      2          6           0       -4.195847   -0.820759   -0.341041
      3          6           0       -5.421075   -0.356991    0.439277
      4          1           0       -5.300079   -0.535576    1.503849
      5          1           0       -6.291585   -0.912968    0.105586
      6          1           0       -5.618698    0.697659    0.290921
      7          6           0       -4.359342   -0.580239   -1.838578
      8          1           0       -3.507281   -0.930508   -2.415051
      9          1           0       -4.502895    0.474577   -2.055472
     10          1           0       -5.231621   -1.112295   -2.203042
     11          6           0       -2.570261    1.186542   -0.147543
     12          8           0       -1.488134    1.556838   -0.531896
     13          7           0       -1.707688   -1.067423   -0.166106
     14          1           0       -1.683109   -1.891678    0.413932
     15          1           0       -1.801952   -1.387702   -1.119301
     16         29           0        0.057394   -0.090901   -0.091763
     17          1           0        5.052484   -0.157321    0.177088
     18          1           0        4.607801    2.018881    1.272707
     19          1           0        3.990996    2.667334   -0.242263
     20          6           0        4.662622    1.931685    0.191600
     21          6           0        4.330232    0.517807   -0.270521
     22          1           0        3.770436    1.068932   -2.306759
     23          6           0        4.437742    0.385931   -1.786536
     24          1           0        4.222164   -0.622999   -2.126525
     25          8           0        3.667502   -2.183261    0.227431
     26          6           0        2.960983    0.073677    0.272494
     27          1           0        5.670531    2.191613   -0.114862
     28          7           0        1.822479    0.883550   -0.185488
     29          6           0        2.654520   -1.383919    0.005576
     30          8           0        1.568384   -1.782178   -0.338409
     31          1           0        3.402592   -3.095438    0.087882
     32          1           0        5.446289    0.628975   -2.103804
     33         17           0       -0.012301    0.002323    2.285089
     34          1           0       -4.106145   -1.893373   -0.181427
     35          1           0       -2.920507   -0.260585    1.301120
     36          8           0       -3.574905    2.005545    0.034541
     37          1           0       -3.305853    2.903129   -0.175672
     38          1           0        2.985304    0.150082    1.356838
     39          1           0        1.766870    1.728545    0.375867
     40          1           0        1.957400    1.168733   -1.143776
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6912915      0.1594167      0.1546299
 Leave Link  202 at Fri Jul 23 14:44:54 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2128.3626223546 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2772
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.39D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.31%
 GePol: Cavity surface area                          =    371.588 Ang**2
 GePol: Cavity volume                                =    402.194 Ang**3
 Leave Link  301 at Fri Jul 23 14:44:54 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.92D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 23 14:44:55 2021, MaxMem=  4294967296 cpu:        16.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 14:44:55 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75388459174    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Fri Jul 23 14:44:59 2021, MaxMem=  4294967296 cpu:        65.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23051952.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2739.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.83D-15 for   1654   1012.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2757.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.89D-11 for   2185   2132.
 E= -2903.63715786882    
 DIIS: error= 8.60D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2903.63715786882     IErMin= 1 ErrMin= 8.60D-02
 ErrMax= 8.60D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D+01 BMatP= 1.49D+01
 IDIUse=3 WtCom= 1.40D-01 WtEn= 8.60D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.130 Goal=   None    Shift=    0.000
 Gap=     0.440 Goal=   None    Shift=    0.000
 GapD=    0.440 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=3.31D-02 MaxDP=6.61D+00              OVMax= 6.53D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.37D-02    CP:  1.36D+00
 E= -2904.03070598736     Delta-E=       -0.393548118540 Rises=F Damp=T
 DIIS: error= 5.78D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2904.03070598736     IErMin= 2 ErrMin= 5.78D-02
 ErrMax= 5.78D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D+00 BMatP= 1.49D+01
 IDIUse=3 WtCom= 4.22D-01 WtEn= 5.78D-01
 Coeff-Com:  0.286D+00 0.714D+00
 Coeff-En:   0.364D+00 0.636D+00
 Coeff:      0.331D+00 0.669D+00
 Gap=     0.443 Goal=   None    Shift=    0.000
 Gap=     0.015 Goal=   None    Shift=    0.000
 RMSDP=1.56D-02 MaxDP=2.88D+00 DE=-3.94D-01 OVMax= 8.65D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.83D-03    CP:  9.78D-01  2.27D-01
 E= -2905.04384463709     Delta-E=       -1.013138649731 Rises=F Damp=F
 DIIS: error= 7.91D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.04384463709     IErMin= 3 ErrMin= 7.91D-03
 ErrMax= 7.91D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-01 BMatP= 4.21D+00
 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.91D-02
 Coeff-Com:  0.710D-01 0.872D-01 0.842D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.654D-01 0.803D-01 0.854D+00
 Gap=     0.352 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=2.57D-03 MaxDP=3.57D-01 DE=-1.01D+00 OVMax= 5.62D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.31D-03    CP:  9.65D-01  1.59D-01  9.10D-01
 E= -2905.07729265397     Delta-E=       -0.033448016876 Rises=F Damp=F
 DIIS: error= 5.63D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.07729265397     IErMin= 4 ErrMin= 5.63D-03
 ErrMax= 5.63D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-01 BMatP= 2.50D-01
 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.63D-02
 Coeff-Com: -0.847D-03 0.835D-02 0.391D+00 0.601D+00
 Coeff-En:   0.000D+00 0.000D+00 0.213D+00 0.787D+00
 Coeff:     -0.800D-03 0.788D-02 0.381D+00 0.612D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=6.14D-04 MaxDP=9.64D-02 DE=-3.34D-02 OVMax= 1.95D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.48D-04    CP:  9.65D-01  1.74D-01  9.21D-01  8.45D-01
 E= -2905.09689273640     Delta-E=       -0.019600082431 Rises=F Damp=F
 DIIS: error= 2.55D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09689273640     IErMin= 5 ErrMin= 2.55D-03
 ErrMax= 2.55D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-03 BMatP= 1.14D-01
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.55D-02
 Coeff-Com: -0.889D-02 0.124D-01 0.950D-01 0.230D+00 0.672D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.866D-02 0.121D-01 0.926D-01 0.224D+00 0.680D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=3.00D-04 MaxDP=4.50D-02 DE=-1.96D-02 OVMax= 7.34D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.13D-04    CP:  9.68D-01  1.87D-01  9.32D-01  8.55D-01  8.99D-01
 E= -2905.09824438015     Delta-E=       -0.001351643753 Rises=F Damp=F
 DIIS: error= 7.03D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09824438015     IErMin= 6 ErrMin= 7.03D-04
 ErrMax= 7.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 7.82D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.03D-03
 Coeff-Com: -0.597D-02 0.870D-02-0.153D-01 0.741D-02 0.300D+00 0.705D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.592D-02 0.864D-02-0.152D-01 0.736D-02 0.298D+00 0.707D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.88D-04 MaxDP=3.52D-02 DE=-1.35D-03 OVMax= 7.25D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.80D-05    CP:  9.73D-01  1.95D-01  9.30D-01  8.83D-01  9.66D-01
                    CP:  9.84D-01
 E= -2905.09866723056     Delta-E=       -0.000422850407 Rises=F Damp=F
 DIIS: error= 3.79D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09866723056     IErMin= 7 ErrMin= 3.79D-04
 ErrMax= 3.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 1.46D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03
 Coeff-Com: -0.625D-03 0.809D-03-0.233D-01-0.482D-01-0.826D-01 0.186D+00
 Coeff-Com:  0.968D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.623D-03 0.806D-03-0.232D-01-0.480D-01-0.823D-01 0.185D+00
 Coeff:      0.968D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=2.52D-02 DE=-4.23D-04 OVMax= 4.98D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.47D-05    CP:  9.76D-01  2.01D-01  9.30D-01  8.94D-01  1.01D+00
                    CP:  1.15D+00  1.42D+00
 E= -2905.09881129521     Delta-E=       -0.000144064647 Rises=F Damp=F
 DIIS: error= 2.26D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09881129521     IErMin= 8 ErrMin= 2.26D-04
 ErrMax= 2.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-05 BMatP= 2.16D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03
 Coeff-Com:  0.820D-03-0.127D-02-0.389D-02-0.166D-01-0.893D-01-0.718D-01
 Coeff-Com:  0.377D+00 0.805D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.818D-03-0.127D-02-0.388D-02-0.165D-01-0.891D-01-0.716D-01
 Coeff:      0.376D+00 0.806D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=4.07D-05 MaxDP=4.68D-03 DE=-1.44D-04 OVMax= 3.24D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.83D-05    CP:  9.76D-01  2.03D-01  9.29D-01  8.94D-01  1.00D+00
                    CP:  1.22D+00  1.53D+00  1.01D+00
 E= -2905.09885870523     Delta-E=       -0.000047410026 Rises=F Damp=F
 DIIS: error= 2.00D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09885870523     IErMin= 9 ErrMin= 2.00D-04
 ErrMax= 2.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 5.19D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03
 Coeff-Com: -0.914D-04 0.457D-03 0.439D-02 0.968D-02 0.189D-01-0.252D-01
 Coeff-Com: -0.166D+00-0.129D-02 0.116D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.913D-04 0.456D-03 0.438D-02 0.966D-02 0.189D-01-0.251D-01
 Coeff:     -0.166D+00-0.129D-02 0.116D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.06D-05 MaxDP=2.44D-03 DE=-4.74D-05 OVMax= 3.69D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.11D-05    CP:  9.76D-01  2.03D-01  9.29D-01  8.90D-01  9.90D-01
                    CP:  1.20D+00  1.60D+00  1.23D+00  1.45D+00
 E= -2905.09889322591     Delta-E=       -0.000034520677 Rises=F Damp=F
 DIIS: error= 1.78D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09889322591     IErMin=10 ErrMin= 1.78D-04
 ErrMax= 1.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 1.92D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
 Coeff-Com: -0.299D-03 0.555D-03 0.214D-02 0.680D-02 0.267D-01 0.719D-02
 Coeff-Com: -0.143D+00-0.262D+00 0.331D-01 0.133D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.299D-03 0.554D-03 0.213D-02 0.679D-02 0.267D-01 0.717D-02
 Coeff:     -0.143D+00-0.262D+00 0.331D-01 0.133D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.24D-05 MaxDP=2.84D-03 DE=-3.45D-05 OVMax= 4.64D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.81D-06    CP:  9.76D-01  2.03D-01  9.29D-01  8.90D-01  9.83D-01
                    CP:  1.20D+00  1.63D+00  1.44D+00  2.12D+00  1.99D+00
 E= -2905.09893088785     Delta-E=       -0.000037661935 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09893088785     IErMin=11 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.37D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03
 Coeff-Com:  0.126D-03-0.687D-03-0.351D-02-0.745D-02-0.426D-02 0.288D-01
 Coeff-Com:  0.110D+00-0.137D+00-0.118D+01 0.521D+00 0.168D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.125D-03-0.686D-03-0.350D-02-0.744D-02-0.425D-02 0.287D-01
 Coeff:      0.109D+00-0.137D+00-0.118D+01 0.520D+00 0.168D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.39D-05 MaxDP=4.96D-03 DE=-3.77D-05 OVMax= 8.05D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  9.76D-01  2.03D-01  9.28D-01  8.90D-01  9.73D-01
                    CP:  1.19D+00  1.67D+00  1.67D+00  2.93D+00  3.00D+00
                    CP:  2.51D+00
 E= -2905.09898370732     Delta-E=       -0.000052819480 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09898370732     IErMin=12 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-06 BMatP= 1.05D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com:  0.388D-03-0.931D-03-0.391D-02-0.878D-02-0.418D-02 0.310D-01
 Coeff-Com:  0.121D+00 0.256D-01-0.489D+00-0.593D+00 0.480D+00 0.144D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.388D-03-0.930D-03-0.391D-02-0.877D-02-0.418D-02 0.309D-01
 Coeff:      0.121D+00 0.256D-01-0.489D+00-0.593D+00 0.479D+00 0.144D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=4.31D-05 MaxDP=9.34D-03 DE=-5.28D-05 OVMax= 8.33D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.73D-05    CP:  9.76D-01  2.02D-01  9.29D-01  8.86D-01  9.61D-01
                    CP:  1.16D+00  1.70D+00  1.77D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.80D+00
 E= -2905.09901873624     Delta-E=       -0.000035028916 Rises=F Damp=F
 DIIS: error= 5.26D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09901873624     IErMin=13 ErrMin= 5.26D-05
 ErrMax= 5.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-06 BMatP= 7.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.990D-04-0.780D-04 0.799D-03 0.131D-02 0.477D-02 0.287D-02
 Coeff-Com: -0.177D-01 0.593D-01 0.366D+00-0.307D+00-0.744D+00 0.261D+00
 Coeff-Com:  0.137D+01
 Coeff:      0.990D-04-0.780D-04 0.799D-03 0.131D-02 0.477D-02 0.287D-02
 Coeff:     -0.177D-01 0.593D-01 0.366D+00-0.307D+00-0.744D+00 0.261D+00
 Coeff:      0.137D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.57D-05 MaxDP=7.67D-03 DE=-3.50D-05 OVMax= 6.35D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.89D-05    CP:  9.75D-01  2.01D-01  9.29D-01  8.84D-01  9.56D-01
                    CP:  1.14D+00  1.69D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.87D+00
 E= -2905.09903024432     Delta-E=       -0.000011508080 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09903024432     IErMin=14 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 2.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-04 0.133D-03 0.753D-03 0.137D-02-0.155D-03-0.528D-02
 Coeff-Com: -0.168D-01 0.177D-01 0.113D+00 0.167D-01-0.213D+00-0.194D+00
 Coeff-Com:  0.393D+00 0.887D+00
 Coeff:     -0.335D-04 0.133D-03 0.753D-03 0.137D-02-0.155D-03-0.528D-02
 Coeff:     -0.168D-01 0.177D-01 0.113D+00 0.167D-01-0.213D+00-0.194D+00
 Coeff:      0.393D+00 0.887D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=7.34D-06 MaxDP=1.28D-03 DE=-1.15D-05 OVMax= 1.58D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.28D-06    CP:  9.75D-01  2.00D-01  9.29D-01  8.84D-01  9.54D-01
                    CP:  1.14D+00  1.70D+00  1.85D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00  1.26D+00
 E= -2905.09903105483     Delta-E=       -0.000000810510 Rises=F Damp=F
 DIIS: error= 5.32D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09903105483     IErMin=15 ErrMin= 5.32D-06
 ErrMax= 5.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 3.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-04 0.540D-04 0.165D-03 0.241D-03-0.201D-02-0.415D-02
 Coeff-Com: -0.128D-02-0.334D-02-0.457D-01 0.703D-01 0.108D+00-0.144D+00
 Coeff-Com: -0.203D+00 0.425D+00 0.800D+00
 Coeff:     -0.307D-04 0.540D-04 0.165D-03 0.241D-03-0.201D-02-0.415D-02
 Coeff:     -0.128D-02-0.334D-02-0.457D-01 0.703D-01 0.108D+00-0.144D+00
 Coeff:     -0.203D+00 0.425D+00 0.800D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.98D-06 MaxDP=4.01D-04 DE=-8.11D-07 OVMax= 5.93D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.85D-07    CP:  9.75D-01  2.00D-01  9.29D-01  8.84D-01  9.54D-01
                    CP:  1.14D+00  1.70D+00  1.85D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.13D+00  1.36D+00  1.21D+00
 E= -2905.09903117106     Delta-E=       -0.000000116231 Rises=F Damp=F
 DIIS: error= 4.28D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09903117106     IErMin=16 ErrMin= 4.28D-06
 ErrMax= 4.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 1.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.343D-05-0.653D-05-0.433D-05-0.202D-04-0.500D-03-0.902D-03
 Coeff-Com:  0.488D-03-0.440D-02-0.219D-01 0.248D-01 0.566D-01-0.321D-01
 Coeff-Com: -0.128D+00 0.588D-01 0.335D+00 0.713D+00
 Coeff:     -0.343D-05-0.653D-05-0.433D-05-0.202D-04-0.500D-03-0.902D-03
 Coeff:      0.488D-03-0.440D-02-0.219D-01 0.248D-01 0.566D-01-0.321D-01
 Coeff:     -0.128D+00 0.588D-01 0.335D+00 0.713D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=2.07D-04 DE=-1.16D-07 OVMax= 1.40D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.46D-07    CP:  9.75D-01  2.00D-01  9.29D-01  8.84D-01  9.54D-01
                    CP:  1.14D+00  1.70D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.14D+00  1.38D+00  1.26D+00
                    CP:  1.19D+00
 E= -2905.09903118967     Delta-E=       -0.000000018610 Rises=F Damp=F
 DIIS: error= 3.93D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09903118967     IErMin=17 ErrMin= 3.93D-06
 ErrMax= 3.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-09 BMatP= 3.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.449D-05-0.870D-05-0.620D-04-0.859D-04 0.330D-03 0.723D-03
 Coeff-Com:  0.147D-03-0.240D-02-0.106D-02 0.274D-02-0.398D-02 0.824D-02
 Coeff-Com:  0.624D-02-0.391D-01-0.586D-01 0.124D+00 0.963D+00
 Coeff:      0.449D-05-0.870D-05-0.620D-04-0.859D-04 0.330D-03 0.723D-03
 Coeff:      0.147D-03-0.240D-02-0.106D-02 0.274D-02-0.398D-02 0.824D-02
 Coeff:      0.624D-02-0.391D-01-0.586D-01 0.124D+00 0.963D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=4.33D-07 MaxDP=9.18D-05 DE=-1.86D-08 OVMax= 5.61D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.31D-07    CP:  9.75D-01  2.00D-01  9.29D-01  8.84D-01  9.54D-01
                    CP:  1.14D+00  1.70D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.14D+00  1.38D+00  1.29D+00
                    CP:  1.34D+00  1.31D+00
 E= -2905.09903120157     Delta-E=       -0.000000011898 Rises=F Damp=F
 DIIS: error= 3.51D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09903120157     IErMin=18 ErrMin= 3.51D-06
 ErrMax= 3.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-09 BMatP= 8.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.907D-06 0.213D-05 0.780D-05 0.142D-04 0.151D-03 0.230D-03
 Coeff-Com: -0.107D-03 0.172D-02 0.529D-02-0.672D-02-0.170D-01 0.791D-02
 Coeff-Com:  0.439D-01-0.889D-02-0.122D+00-0.339D+00-0.141D+00 0.157D+01
 Coeff:      0.907D-06 0.213D-05 0.780D-05 0.142D-04 0.151D-03 0.230D-03
 Coeff:     -0.107D-03 0.172D-02 0.529D-02-0.672D-02-0.170D-01 0.791D-02
 Coeff:      0.439D-01-0.889D-02-0.122D+00-0.339D+00-0.141D+00 0.157D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=4.86D-07 MaxDP=6.86D-05 DE=-1.19D-08 OVMax= 8.65D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  9.75D-01  2.00D-01  9.29D-01  8.84D-01  9.55D-01
                    CP:  1.14D+00  1.70D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.14D+00  1.38D+00  1.32D+00
                    CP:  1.53D+00  1.82D+00  1.95D+00
 E= -2905.09903121838     Delta-E=       -0.000000016810 Rises=F Damp=F
 DIIS: error= 2.82D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09903121838     IErMin=19 ErrMin= 2.82D-06
 ErrMax= 2.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 5.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-05 0.595D-05 0.670D-04 0.852D-04-0.292D-03-0.744D-03
 Coeff-Com: -0.128D-03 0.177D-02-0.570D-03-0.284D-02 0.783D-02-0.620D-02
 Coeff-Com: -0.124D-01 0.306D-01 0.637D-01-0.605D-01-0.829D+00-0.251D+00
 Coeff-Com:  0.206D+01
 Coeff:     -0.398D-05 0.595D-05 0.670D-04 0.852D-04-0.292D-03-0.744D-03
 Coeff:     -0.128D-03 0.177D-02-0.570D-03-0.284D-02 0.783D-02-0.620D-02
 Coeff:     -0.124D-01 0.306D-01 0.637D-01-0.605D-01-0.829D+00-0.251D+00
 Coeff:      0.206D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=7.44D-07 MaxDP=1.10D-04 DE=-1.68D-08 OVMax= 1.48D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.20D-07    CP:  9.75D-01  2.00D-01  9.29D-01  8.84D-01  9.55D-01
                    CP:  1.14D+00  1.70D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.14D+00  1.39D+00  1.36D+00
                    CP:  1.78D+00  2.55D+00  3.00D+00  2.37D+00
 E= -2905.09903123863     Delta-E=       -0.000000020251 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09903123863     IErMin=20 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 3.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.434D-06-0.152D-05-0.718D-06-0.126D-04-0.147D-03-0.248D-03
 Coeff-Com:  0.177D-04-0.797D-03-0.252D-02 0.227D-02 0.933D-02-0.458D-02
 Coeff-Com: -0.221D-01 0.890D-02 0.810D-01 0.211D+00-0.517D-01-0.115D+01
 Coeff-Com:  0.371D+00 0.155D+01
 Coeff:     -0.434D-06-0.152D-05-0.718D-06-0.126D-04-0.147D-03-0.248D-03
 Coeff:      0.177D-04-0.797D-03-0.252D-02 0.227D-02 0.933D-02-0.458D-02
 Coeff:     -0.221D-01 0.890D-02 0.810D-01 0.211D+00-0.517D-01-0.115D+01
 Coeff:      0.371D+00 0.155D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=7.30D-07 MaxDP=1.04D-04 DE=-2.03D-08 OVMax= 1.40D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09903124895     Delta-E=       -0.000000010321 Rises=F Damp=F
 DIIS: error= 6.34D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09903124895     IErMin=20 ErrMin= 6.34D-07
 ErrMax= 6.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 1.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-07-0.208D-04-0.154D-04 0.158D-03 0.308D-03-0.237D-03
 Coeff-Com: -0.108D-02-0.269D-03 0.327D-02-0.231D-02-0.875D-03 0.348D-02
 Coeff-Com: -0.355D-02-0.148D-01 0.178D-01 0.262D+00 0.127D-01-0.682D+00
 Coeff-Com:  0.154D+00 0.125D+01
 Coeff:      0.178D-07-0.208D-04-0.154D-04 0.158D-03 0.308D-03-0.237D-03
 Coeff:     -0.108D-02-0.269D-03 0.327D-02-0.231D-02-0.875D-03 0.348D-02
 Coeff:     -0.355D-02-0.148D-01 0.178D-01 0.262D+00 0.127D-01-0.682D+00
 Coeff:      0.154D+00 0.125D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.95D-07 MaxDP=3.06D-05 DE=-1.03D-08 OVMax= 5.85D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.93D-07    CP:  1.00D+00
 E= -2905.09903125044     Delta-E=       -0.000000001484 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09903125044     IErMin=20 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-11 BMatP= 3.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.475D-05-0.124D-05 0.489D-04 0.104D-03-0.153D-04-0.813D-05
 Coeff-Com:  0.868D-04 0.199D-03-0.166D-02 0.784D-03 0.385D-02-0.153D-02
 Coeff-Com: -0.170D-01-0.381D-01 0.620D-01 0.226D+00-0.207D+00-0.273D+00
 Coeff-Com:  0.238D+00 0.101D+01
 Coeff:     -0.475D-05-0.124D-05 0.489D-04 0.104D-03-0.153D-04-0.813D-05
 Coeff:      0.868D-04 0.199D-03-0.166D-02 0.784D-03 0.385D-02-0.153D-02
 Coeff:     -0.170D-01-0.381D-01 0.620D-01 0.226D+00-0.207D+00-0.273D+00
 Coeff:      0.238D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=7.55D-08 MaxDP=9.88D-06 DE=-1.48D-09 OVMax= 1.29D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.01D-08    CP:  1.00D+00  1.22D+00
 E= -2905.09903125047     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09903125047     IErMin=20 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 5.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.371D-06-0.525D-05-0.123D-05 0.452D-04 0.138D-03 0.396D-04
 Coeff-Com: -0.436D-03-0.144D-03 0.453D-03 0.653D-03-0.522D-04-0.417D-02
 Coeff-Com: -0.170D-01-0.145D-01 0.852D-01 0.239D-01-0.131D+00-0.110D+00
 Coeff-Com:  0.387D+00 0.779D+00
 Coeff:     -0.371D-06-0.525D-05-0.123D-05 0.452D-04 0.138D-03 0.396D-04
 Coeff:     -0.436D-03-0.144D-03 0.453D-03 0.653D-03-0.522D-04-0.417D-02
 Coeff:     -0.170D-01-0.145D-01 0.852D-01 0.239D-01-0.131D+00-0.110D+00
 Coeff:      0.387D+00 0.779D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=2.21D-08 MaxDP=2.68D-06 DE=-3.55D-11 OVMax= 3.38D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  1.00D+00  1.27D+00  1.23D+00
 E= -2905.09903125049     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 8.39D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09903125049     IErMin=20 ErrMin= 8.39D-08
 ErrMax= 8.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-12 BMatP= 1.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-05-0.576D-05-0.146D-04-0.524D-04 0.687D-04 0.276D-05
 Coeff-Com:  0.123D-03-0.983D-04-0.393D-03 0.482D-04 0.183D-02 0.583D-02
 Coeff-Com: -0.634D-02-0.352D-01 0.284D-01 0.440D-01-0.397D-01-0.184D+00
 Coeff-Com:  0.387D-01 0.115D+01
 Coeff:      0.226D-05-0.576D-05-0.146D-04-0.524D-04 0.687D-04 0.276D-05
 Coeff:      0.123D-03-0.983D-04-0.393D-03 0.482D-04 0.183D-02 0.583D-02
 Coeff:     -0.634D-02-0.352D-01 0.284D-01 0.440D-01-0.397D-01-0.184D+00
 Coeff:      0.387D-01 0.115D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.52D-08 MaxDP=2.52D-06 DE=-1.82D-11 OVMax= 1.90D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  1.00D+00  1.29D+00  1.28D+00  1.21D+00
 E= -2905.09903125055     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 7.49D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09903125055     IErMin=20 ErrMin= 7.49D-08
 ErrMax= 7.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 4.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.568D-06-0.616D-05-0.312D-04-0.745D-04 0.136D-03 0.113D-03
 Coeff-Com: -0.141D-03-0.256D-03 0.143D-03 0.139D-02 0.468D-02 0.232D-02
 Coeff-Com: -0.249D-01-0.342D-02 0.384D-01 0.281D-01-0.109D+00-0.231D+00
 Coeff-Com: -0.659D-01 0.136D+01
 Coeff:     -0.568D-06-0.616D-05-0.312D-04-0.745D-04 0.136D-03 0.113D-03
 Coeff:     -0.141D-03-0.256D-03 0.143D-03 0.139D-02 0.468D-02 0.232D-02
 Coeff:     -0.249D-01-0.342D-02 0.384D-01 0.281D-01-0.109D+00-0.231D+00
 Coeff:     -0.659D-01 0.136D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=9.79D-09 MaxDP=1.23D-06 DE=-6.09D-11 OVMax= 1.99D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.08D-09    CP:  1.00D+00  1.30D+00  1.40D+00  1.50D+00  1.44D+00
 E= -2905.09903125052     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 6.22D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09903125055     IErMin=20 ErrMin= 6.22D-08
 ErrMax= 6.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 2.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.491D-05 0.268D-04 0.104D-04 0.194D-04-0.118D-03 0.426D-04
 Coeff-Com:  0.199D-03-0.874D-04-0.946D-03-0.244D-02 0.537D-02 0.173D-01
 Coeff-Com: -0.192D-01-0.212D-01 0.272D-01 0.952D-01-0.367D-01-0.639D+00
 Coeff-Com:  0.671D-01 0.151D+01
 Coeff:     -0.491D-05 0.268D-04 0.104D-04 0.194D-04-0.118D-03 0.426D-04
 Coeff:      0.199D-03-0.874D-04-0.946D-03-0.244D-02 0.537D-02 0.173D-01
 Coeff:     -0.192D-01-0.212D-01 0.272D-01 0.952D-01-0.367D-01-0.639D+00
 Coeff:      0.671D-01 0.151D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=9.24D-09 MaxDP=1.10D-06 DE= 2.73D-11 OVMax= 2.41D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.48D-09    CP:  1.00D+00  1.30D+00  1.48D+00  1.71D+00  1.88D+00
                    CP:  1.99D+00
 E= -2905.09903125053     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 4.54D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09903125055     IErMin=20 ErrMin= 4.54D-08
 ErrMax= 4.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-13 BMatP= 1.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-04 0.482D-04-0.816D-04-0.802D-04 0.109D-03 0.161D-03
 Coeff-Com: -0.899D-04-0.806D-03-0.257D-02-0.127D-02 0.147D-01 0.970D-03
 Coeff-Com: -0.226D-01-0.130D-01 0.696D-01 0.127D+00-0.408D-01-0.774D+00
 Coeff-Com:  0.209D+00 0.143D+01
 Coeff:      0.169D-04 0.482D-04-0.816D-04-0.802D-04 0.109D-03 0.161D-03
 Coeff:     -0.899D-04-0.806D-03-0.257D-02-0.127D-02 0.147D-01 0.970D-03
 Coeff:     -0.226D-01-0.130D-01 0.696D-01 0.127D+00-0.408D-01-0.774D+00
 Coeff:      0.209D+00 0.143D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=7.53D-09 MaxDP=7.82D-07 DE=-6.37D-12 OVMax= 2.22D-06

 Error on total polarization charges =  0.01630
 SCF Done:  E(UBHandHLYP) =  -2905.09903125     A.U. after   27 cycles
            NFock= 27  Conv=0.75D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.900574555375D+03 PE=-1.113087837405D+04 EE= 3.196842165065D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul 23 14:57:52 2021, MaxMem=  4294967296 cpu:     12283.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.96983924D+02


 **** Warning!!: The largest beta MO coefficient is  0.96363702D+02

 Leave Link  801 at Fri Jul 23 14:57:52 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 23 14:57:54 2021, MaxMem=  4294967296 cpu:        23.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 14:57:54 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     242
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 15:11:50 2021, MaxMem=  4294967296 cpu:     13356.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.63D+02 2.89D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+01 5.72D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.93D-01 1.18D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.48D-03 1.34D-02.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.43D-05 1.07D-03.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.60D-07 7.31D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.27D-09 5.40D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.38D-11 5.14D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.25D-13 4.12D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.02D-14 4.20D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.03D-15 2.43D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 5.14D-15 4.01D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.45D-15 2.20D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   875 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.29 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 16:30:56 2021, MaxMem=  4294967296 cpu:     75926.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.39605-102.74173 -39.76901 -34.85996 -34.82449
 Alpha  occ. eigenvalues --  -34.82230 -19.76553 -19.76424 -19.72338 -19.72157
 Alpha  occ. eigenvalues --  -14.86745 -14.86507 -10.77255 -10.77162 -10.66587
 Alpha  occ. eigenvalues --  -10.66538 -10.61076 -10.60978 -10.57967 -10.57866
 Alpha  occ. eigenvalues --  -10.57703 -10.57235  -9.81827  -7.46857  -7.46587
 Alpha  occ. eigenvalues --   -7.46581  -4.79687  -3.27056  -3.20034  -3.19642
 Alpha  occ. eigenvalues --   -1.31125  -1.31047  -1.21435  -1.21290  -1.09284
 Alpha  occ. eigenvalues --   -1.09065  -0.94063  -0.93914  -0.86170  -0.85915
 Alpha  occ. eigenvalues --   -0.85588  -0.80536  -0.80213  -0.75151  -0.74829
 Alpha  occ. eigenvalues --   -0.69764  -0.69353  -0.66116  -0.65850  -0.65531
 Alpha  occ. eigenvalues --   -0.64318  -0.63774  -0.60680  -0.59028  -0.58850
 Alpha  occ. eigenvalues --   -0.58697  -0.58146  -0.57283  -0.56305  -0.55580
 Alpha  occ. eigenvalues --   -0.55066  -0.54902  -0.54144  -0.53319  -0.52534
 Alpha  occ. eigenvalues --   -0.51795  -0.50640  -0.50418  -0.48409  -0.48052
 Alpha  occ. eigenvalues --   -0.46463  -0.46260  -0.45865  -0.45405  -0.44299
 Alpha  occ. eigenvalues --   -0.43780  -0.42692  -0.42013  -0.41443  -0.41295
 Alpha  occ. eigenvalues --   -0.40816  -0.40584  -0.39677  -0.39170  -0.34733
 Alpha  occ. eigenvalues --   -0.33988  -0.33898
 Alpha virt. eigenvalues --   -0.00609   0.00898   0.01032   0.01511   0.01870
 Alpha virt. eigenvalues --    0.02240   0.02609   0.03040   0.03387   0.04249
 Alpha virt. eigenvalues --    0.04368   0.04469   0.05006   0.05387   0.05622
 Alpha virt. eigenvalues --    0.05976   0.06454   0.06889   0.06995   0.07260
 Alpha virt. eigenvalues --    0.08294   0.08377   0.08591   0.09090   0.09350
 Alpha virt. eigenvalues --    0.10161   0.10284   0.10367   0.10480   0.11144
 Alpha virt. eigenvalues --    0.11749   0.12103   0.12311   0.12575   0.12663
 Alpha virt. eigenvalues --    0.13187   0.13830   0.13894   0.14252   0.14446
 Alpha virt. eigenvalues --    0.14653   0.14732   0.15100   0.15270   0.15632
 Alpha virt. eigenvalues --    0.15779   0.16036   0.16188   0.16344   0.16511
 Alpha virt. eigenvalues --    0.16803   0.17006   0.17440   0.17677   0.17869
 Alpha virt. eigenvalues --    0.18174   0.18415   0.18691   0.19041   0.19151
 Alpha virt. eigenvalues --    0.19383   0.19825   0.20112   0.20293   0.20839
 Alpha virt. eigenvalues --    0.20960   0.21164   0.22002   0.22242   0.22438
 Alpha virt. eigenvalues --    0.22678   0.23071   0.23496   0.23803   0.24278
 Alpha virt. eigenvalues --    0.24519   0.24728   0.25267   0.25314   0.25803
 Alpha virt. eigenvalues --    0.26254   0.26360   0.26962   0.27518   0.27620
 Alpha virt. eigenvalues --    0.27903   0.28370   0.29209   0.29318   0.29376
 Alpha virt. eigenvalues --    0.29463   0.29984   0.30661   0.30941   0.31328
 Alpha virt. eigenvalues --    0.31675   0.32320   0.32579   0.32871   0.33315
 Alpha virt. eigenvalues --    0.33512   0.33856   0.34249   0.34910   0.35002
 Alpha virt. eigenvalues --    0.35274   0.35636   0.36089   0.36198   0.36619
 Alpha virt. eigenvalues --    0.37136   0.37491   0.37904   0.38335   0.38822
 Alpha virt. eigenvalues --    0.39211   0.39430   0.40150   0.41106   0.41547
 Alpha virt. eigenvalues --    0.41894   0.42008   0.42876   0.43587   0.44200
 Alpha virt. eigenvalues --    0.44440   0.45083   0.45806   0.46220   0.46668
 Alpha virt. eigenvalues --    0.48120   0.48303   0.48881   0.50076   0.50349
 Alpha virt. eigenvalues --    0.51150   0.51245   0.52182   0.52632   0.54137
 Alpha virt. eigenvalues --    0.54482   0.55063   0.55711   0.56082   0.56409
 Alpha virt. eigenvalues --    0.57859   0.58807   0.59235   0.60508   0.60722
 Alpha virt. eigenvalues --    0.60911   0.62097   0.62238   0.62648   0.63210
 Alpha virt. eigenvalues --    0.64319   0.64534   0.65900   0.66149   0.67732
 Alpha virt. eigenvalues --    0.68672   0.69435   0.70100   0.70608   0.70765
 Alpha virt. eigenvalues --    0.71903   0.72693   0.72987   0.73729   0.74318
 Alpha virt. eigenvalues --    0.74762   0.75260   0.75805   0.75930   0.76369
 Alpha virt. eigenvalues --    0.76755   0.77510   0.77999   0.78345   0.79424
 Alpha virt. eigenvalues --    0.80253   0.80418   0.81060   0.81157   0.81848
 Alpha virt. eigenvalues --    0.82407   0.83026   0.83935   0.84063   0.85399
 Alpha virt. eigenvalues --    0.85869   0.86264   0.86814   0.87811   0.88762
 Alpha virt. eigenvalues --    0.89333   0.91248   0.93605   0.94156   0.96687
 Alpha virt. eigenvalues --    0.97302   0.97678   0.98259   0.99048   1.00216
 Alpha virt. eigenvalues --    1.02349   1.02754   1.06096   1.06621   1.07018
 Alpha virt. eigenvalues --    1.08607   1.09315   1.10459   1.11945   1.12622
 Alpha virt. eigenvalues --    1.14123   1.14669   1.16275   1.17811   1.18151
 Alpha virt. eigenvalues --    1.19350   1.20253   1.21016   1.22946   1.23514
 Alpha virt. eigenvalues --    1.24287   1.25061   1.27238   1.28261   1.29554
 Alpha virt. eigenvalues --    1.29687   1.31317   1.32616   1.32764   1.33597
 Alpha virt. eigenvalues --    1.35265   1.36236   1.37177   1.37722   1.40378
 Alpha virt. eigenvalues --    1.42094   1.43273   1.44300   1.47310   1.49923
 Alpha virt. eigenvalues --    1.53248   1.53520   1.53911   1.54222   1.55262
 Alpha virt. eigenvalues --    1.55662   1.55887   1.56628   1.57759   1.58567
 Alpha virt. eigenvalues --    1.59374   1.59885   1.61368   1.62351   1.62718
 Alpha virt. eigenvalues --    1.63467   1.63889   1.64544   1.65973   1.66374
 Alpha virt. eigenvalues --    1.67388   1.67918   1.68304   1.68753   1.70047
 Alpha virt. eigenvalues --    1.70487   1.71682   1.72712   1.72930   1.73410
 Alpha virt. eigenvalues --    1.75010   1.75470   1.76024   1.77319   1.77847
 Alpha virt. eigenvalues --    1.78123   1.79334   1.79982   1.80909   1.81718
 Alpha virt. eigenvalues --    1.82150   1.84074   1.85385   1.86254   1.88084
 Alpha virt. eigenvalues --    1.88408   1.88716   1.89754   1.90054   1.91256
 Alpha virt. eigenvalues --    1.91649   1.92788   1.94594   1.95330   1.96646
 Alpha virt. eigenvalues --    1.98236   1.98873   1.99186   2.00394   2.01811
 Alpha virt. eigenvalues --    2.02515   2.05193   2.05650   2.07439   2.07755
 Alpha virt. eigenvalues --    2.09800   2.10437   2.11816   2.13064   2.14388
 Alpha virt. eigenvalues --    2.16127   2.16585   2.18056   2.18727   2.20022
 Alpha virt. eigenvalues --    2.21221   2.22423   2.23182   2.24753   2.25520
 Alpha virt. eigenvalues --    2.26255   2.26857   2.27956   2.29324   2.30196
 Alpha virt. eigenvalues --    2.31673   2.33664   2.34785   2.36924   2.39203
 Alpha virt. eigenvalues --    2.40325   2.43602   2.44412   2.45692   2.48571
 Alpha virt. eigenvalues --    2.48967   2.49260   2.51222   2.52612   2.57892
 Alpha virt. eigenvalues --    2.58967   2.59323   2.59756   2.61309   2.62579
 Alpha virt. eigenvalues --    2.63665   2.63891   2.64313   2.64492   2.64887
 Alpha virt. eigenvalues --    2.65586   2.66753   2.67245   2.68365   2.68837
 Alpha virt. eigenvalues --    2.70839   2.72809   2.73129   2.73739   2.74482
 Alpha virt. eigenvalues --    2.75412   2.76517   2.76763   2.77517   2.78615
 Alpha virt. eigenvalues --    2.79698   2.80416   2.83283   2.83941   2.84646
 Alpha virt. eigenvalues --    2.86889   2.87416   2.88458   2.88893   2.89451
 Alpha virt. eigenvalues --    2.92772   2.93371   2.95657   2.97037   2.97622
 Alpha virt. eigenvalues --    2.98473   3.00044   3.00520   3.02610   3.03119
 Alpha virt. eigenvalues --    3.06396   3.07409   3.08156   3.09544   3.11698
 Alpha virt. eigenvalues --    3.12269   3.13625   3.14623   3.15689   3.16907
 Alpha virt. eigenvalues --    3.17881   3.18949   3.19273   3.21920   3.25064
 Alpha virt. eigenvalues --    3.26197   3.28208   3.31019   3.33024   3.33201
 Alpha virt. eigenvalues --    3.34131   3.35716   3.40801   3.41604   3.41981
 Alpha virt. eigenvalues --    3.42804   3.49857   3.50384   3.60034   3.62343
 Alpha virt. eigenvalues --    3.71149   3.74519   3.74868   3.75224   3.83475
 Alpha virt. eigenvalues --    3.84228   3.93937   3.94436   3.95018   3.95519
 Alpha virt. eigenvalues --    3.97994   3.98491   3.98688   3.98957   3.99611
 Alpha virt. eigenvalues --    3.99761   4.00384   4.02230   4.02602   4.04417
 Alpha virt. eigenvalues --    4.05405   4.06123   4.08865   4.11333   4.13435
 Alpha virt. eigenvalues --    4.20430   4.23317   4.24651   4.25518   4.25985
 Alpha virt. eigenvalues --    4.39644   4.42838   4.46624   4.47385   4.50193
 Alpha virt. eigenvalues --    4.52993   4.86874   4.88171   4.97752   4.98186
 Alpha virt. eigenvalues --    5.18513   5.19474   5.26635   5.27289   5.44229
 Alpha virt. eigenvalues --    5.45893   5.61263   5.61963   5.84485   5.84683
 Alpha virt. eigenvalues --    6.08974   6.12943   7.59598   7.62922   7.64742
 Alpha virt. eigenvalues --    7.74480   7.79162  10.10994  10.11704  10.13986
 Alpha virt. eigenvalues --   10.24557  24.20539  24.21828  24.23722  24.25698
 Alpha virt. eigenvalues --   24.28066  24.28427  24.41528  24.42191  24.42362
 Alpha virt. eigenvalues --   24.42924  26.35310  26.63491  26.78841  32.95956
 Alpha virt. eigenvalues --   36.08695  36.12496  43.70562  43.72351  43.80451
 Alpha virt. eigenvalues --   50.48207  50.49689  50.61253  50.62143 185.49443
 Alpha virt. eigenvalues --  217.15891 982.28470
  Beta  occ. eigenvalues -- -325.39594-102.74116 -39.73994 -34.81621 -34.80725
  Beta  occ. eigenvalues --  -34.80623 -19.76551 -19.76422 -19.72271 -19.72092
  Beta  occ. eigenvalues --  -14.86567 -14.86319 -10.77255 -10.77162 -10.66593
  Beta  occ. eigenvalues --  -10.66544 -10.61072 -10.60973 -10.57967 -10.57866
  Beta  occ. eigenvalues --  -10.57702 -10.57234  -9.81771  -7.46661  -7.46554
  Beta  occ. eigenvalues --   -7.46548  -4.73193  -3.15459  -3.15392  -3.13934
  Beta  occ. eigenvalues --   -1.31082  -1.31007  -1.21344  -1.21203  -1.08968
  Beta  occ. eigenvalues --   -1.08767  -0.93988  -0.93849  -0.86126  -0.85607
  Beta  occ. eigenvalues --   -0.85449  -0.80533  -0.80210  -0.75069  -0.74757
  Beta  occ. eigenvalues --   -0.69658  -0.69309  -0.65956  -0.65693  -0.64276
  Beta  occ. eigenvalues --   -0.63607  -0.61088  -0.58973  -0.58637  -0.58270
  Beta  occ. eigenvalues --   -0.57685  -0.56752  -0.55135  -0.54256  -0.54131
  Beta  occ. eigenvalues --   -0.53444  -0.52628  -0.52529  -0.51903  -0.51234
  Beta  occ. eigenvalues --   -0.50574  -0.50226  -0.49149  -0.47807  -0.46615
  Beta  occ. eigenvalues --   -0.46191  -0.45974  -0.45391  -0.44172  -0.44075
  Beta  occ. eigenvalues --   -0.42817  -0.42161  -0.41515  -0.41287  -0.41101
  Beta  occ. eigenvalues --   -0.40475  -0.39979  -0.39502  -0.35440  -0.33836
  Beta  occ. eigenvalues --   -0.33733
  Beta virt. eigenvalues --   -0.06562  -0.00383   0.00909   0.01056   0.01516
  Beta virt. eigenvalues --    0.01876   0.02336   0.02653   0.03056   0.03390
  Beta virt. eigenvalues --    0.04343   0.04389   0.04645   0.05012   0.05393
  Beta virt. eigenvalues --    0.05660   0.05981   0.06464   0.06950   0.07047
  Beta virt. eigenvalues --    0.07267   0.08304   0.08391   0.08604   0.09113
  Beta virt. eigenvalues --    0.09592   0.10174   0.10314   0.10397   0.10584
  Beta virt. eigenvalues --    0.11279   0.11759   0.12120   0.12371   0.12601
  Beta virt. eigenvalues --    0.12673   0.13206   0.13853   0.13953   0.14326
  Beta virt. eigenvalues --    0.14503   0.14689   0.14749   0.15116   0.15278
  Beta virt. eigenvalues --    0.15668   0.15804   0.16050   0.16198   0.16350
  Beta virt. eigenvalues --    0.16526   0.16834   0.17027   0.17449   0.17688
  Beta virt. eigenvalues --    0.17903   0.18200   0.18443   0.18717   0.19051
  Beta virt. eigenvalues --    0.19192   0.19402   0.19952   0.20133   0.20310
  Beta virt. eigenvalues --    0.20894   0.20972   0.21184   0.22015   0.22280
  Beta virt. eigenvalues --    0.22481   0.22735   0.23098   0.23514   0.23864
  Beta virt. eigenvalues --    0.24305   0.24549   0.24755   0.25282   0.25337
  Beta virt. eigenvalues --    0.25833   0.26288   0.26381   0.27023   0.27543
  Beta virt. eigenvalues --    0.27634   0.27927   0.28390   0.29248   0.29354
  Beta virt. eigenvalues --    0.29395   0.29496   0.30014   0.30692   0.30953
  Beta virt. eigenvalues --    0.31354   0.31708   0.32354   0.32607   0.32923
  Beta virt. eigenvalues --    0.33406   0.33539   0.33926   0.34283   0.34953
  Beta virt. eigenvalues --    0.35034   0.35319   0.35674   0.36104   0.36211
  Beta virt. eigenvalues --    0.36640   0.37177   0.37534   0.37929   0.38356
  Beta virt. eigenvalues --    0.38871   0.39323   0.39454   0.40177   0.41144
  Beta virt. eigenvalues --    0.41579   0.41945   0.42027   0.42948   0.43626
  Beta virt. eigenvalues --    0.44261   0.44490   0.45123   0.45844   0.46239
  Beta virt. eigenvalues --    0.46739   0.48159   0.48339   0.48973   0.50144
  Beta virt. eigenvalues --    0.50412   0.51205   0.51266   0.52262   0.52697
  Beta virt. eigenvalues --    0.54195   0.54577   0.55116   0.55778   0.56144
  Beta virt. eigenvalues --    0.56462   0.57901   0.58877   0.59299   0.60528
  Beta virt. eigenvalues --    0.60762   0.60980   0.62121   0.62275   0.62690
  Beta virt. eigenvalues --    0.63290   0.64355   0.64565   0.65950   0.66178
  Beta virt. eigenvalues --    0.67783   0.68769   0.69465   0.70142   0.70655
  Beta virt. eigenvalues --    0.70804   0.71990   0.72751   0.73035   0.73768
  Beta virt. eigenvalues --    0.74330   0.74771   0.75283   0.75820   0.75943
  Beta virt. eigenvalues --    0.76395   0.76845   0.77592   0.78021   0.78433
  Beta virt. eigenvalues --    0.79509   0.80349   0.80479   0.81084   0.81177
  Beta virt. eigenvalues --    0.81865   0.82556   0.83034   0.83946   0.84087
  Beta virt. eigenvalues --    0.85627   0.85893   0.86340   0.86855   0.87911
  Beta virt. eigenvalues --    0.88850   0.89352   0.91438   0.93714   0.94354
  Beta virt. eigenvalues --    0.96904   0.97360   0.97824   0.98336   0.99197
  Beta virt. eigenvalues --    1.00398   1.02442   1.02895   1.06145   1.06662
  Beta virt. eigenvalues --    1.07109   1.08826   1.09442   1.10536   1.12004
  Beta virt. eigenvalues --    1.12654   1.14177   1.14826   1.16344   1.17890
  Beta virt. eigenvalues --    1.18229   1.19390   1.20351   1.21057   1.23024
  Beta virt. eigenvalues --    1.23546   1.24337   1.25106   1.27285   1.28316
  Beta virt. eigenvalues --    1.29645   1.29763   1.31336   1.32682   1.32849
  Beta virt. eigenvalues --    1.33627   1.35298   1.36271   1.37258   1.37797
  Beta virt. eigenvalues --    1.40469   1.42185   1.43379   1.44363   1.47353
  Beta virt. eigenvalues --    1.49937   1.53285   1.53583   1.53982   1.54268
  Beta virt. eigenvalues --    1.55315   1.55721   1.55938   1.56678   1.57808
  Beta virt. eigenvalues --    1.58663   1.59433   1.59891   1.61511   1.62573
  Beta virt. eigenvalues --    1.62817   1.63544   1.64005   1.64594   1.65987
  Beta virt. eigenvalues --    1.66805   1.67461   1.67933   1.68343   1.69311
  Beta virt. eigenvalues --    1.70082   1.70535   1.71807   1.72772   1.73320
  Beta virt. eigenvalues --    1.73583   1.75084   1.75511   1.76054   1.77360
  Beta virt. eigenvalues --    1.77905   1.78168   1.79392   1.80158   1.81013
  Beta virt. eigenvalues --    1.81793   1.82212   1.84163   1.85424   1.86305
  Beta virt. eigenvalues --    1.88234   1.88459   1.88923   1.89791   1.90157
  Beta virt. eigenvalues --    1.91330   1.91812   1.92881   1.95044   1.95459
  Beta virt. eigenvalues --    1.96769   1.98457   1.99041   1.99412   2.00793
  Beta virt. eigenvalues --    2.02072   2.02587   2.05415   2.05785   2.07508
  Beta virt. eigenvalues --    2.07819   2.09851   2.10510   2.11976   2.13111
  Beta virt. eigenvalues --    2.14457   2.16267   2.16798   2.18166   2.18862
  Beta virt. eigenvalues --    2.20151   2.21373   2.22704   2.23388   2.24964
  Beta virt. eigenvalues --    2.25595   2.26460   2.27042   2.28178   2.29758
  Beta virt. eigenvalues --    2.30356   2.32011   2.34085   2.35438   2.37412
  Beta virt. eigenvalues --    2.39395   2.41700   2.43878   2.44637   2.45858
  Beta virt. eigenvalues --    2.48619   2.49012   2.49320   2.51351   2.52712
  Beta virt. eigenvalues --    2.57979   2.59031   2.59368   2.59806   2.61440
  Beta virt. eigenvalues --    2.62616   2.63691   2.63905   2.64345   2.64612
  Beta virt. eigenvalues --    2.64974   2.65627   2.66873   2.67371   2.68371
  Beta virt. eigenvalues --    2.68909   2.71022   2.72893   2.73170   2.74085
  Beta virt. eigenvalues --    2.74563   2.75505   2.76733   2.76830   2.77566
  Beta virt. eigenvalues --    2.78636   2.79781   2.80434   2.83300   2.83965
  Beta virt. eigenvalues --    2.84656   2.86912   2.87433   2.88498   2.88924
  Beta virt. eigenvalues --    2.89471   2.92812   2.93554   2.95710   2.97104
  Beta virt. eigenvalues --    2.97667   2.98537   3.00103   3.00602   3.02833
  Beta virt. eigenvalues --    3.03230   3.06425   3.07431   3.08200   3.09645
  Beta virt. eigenvalues --    3.11755   3.12302   3.13678   3.14663   3.15773
  Beta virt. eigenvalues --    3.16932   3.17948   3.18993   3.19289   3.21980
  Beta virt. eigenvalues --    3.25108   3.26345   3.28272   3.31077   3.33040
  Beta virt. eigenvalues --    3.33221   3.34200   3.35770   3.40838   3.41649
  Beta virt. eigenvalues --    3.42063   3.42859   3.49910   3.50436   3.60059
  Beta virt. eigenvalues --    3.62354   3.71297   3.74595   3.74976   3.75330
  Beta virt. eigenvalues --    3.83554   3.84300   3.93957   3.94465   3.95024
  Beta virt. eigenvalues --    3.95535   3.98009   3.98504   3.98699   3.98999
  Beta virt. eigenvalues --    3.99795   3.99915   4.00979   4.02373   4.04348
  Beta virt. eigenvalues --    4.06066   4.08130   4.09762   4.10112   4.11714
  Beta virt. eigenvalues --    4.19113   4.20736   4.23526   4.24759   4.26006
  Beta virt. eigenvalues --    4.27516   4.40035   4.43176   4.46646   4.47416
  Beta virt. eigenvalues --    4.50366   4.53191   4.86987   4.88285   4.97851
  Beta virt. eigenvalues --    4.98279   5.18513   5.19475   5.26688   5.27337
  Beta virt. eigenvalues --    5.44396   5.46036   5.61279   5.61978   5.84508
  Beta virt. eigenvalues --    5.84706   6.09024   6.13006   7.61574   7.64917
  Beta virt. eigenvalues --    7.66355   7.77532   7.88568  10.11109  10.15036
  Beta virt. eigenvalues --   10.15953  10.28158  24.20538  24.21826  24.23719
  Beta virt. eigenvalues --   24.25695  24.28068  24.28430  24.41528  24.42192
  Beta virt. eigenvalues --   24.42362  24.42924  26.35339  26.63519  26.78973
  Beta virt. eigenvalues --   32.98786  36.08848  36.12651  43.73152  43.73876
  Beta virt. eigenvalues --   43.83173  50.48220  50.49700  50.61293  50.62186
  Beta virt. eigenvalues --  185.50445 217.15933 982.28663
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   16.384962  -2.855020  -0.015769   0.033530   0.073214  -0.076854
     2  C   -2.855020   8.618650  -0.213412  -0.050271  -0.086184   0.064753
     3  C   -0.015769  -0.213412   5.837613   0.401634   0.418464   0.386495
     4  H    0.033530  -0.050271   0.401634   0.568210  -0.012984  -0.050543
     5  H    0.073214  -0.086184   0.418464  -0.012984   0.528262  -0.037258
     6  H   -0.076854   0.064753   0.386495  -0.050543  -0.037258   0.537316
     7  C    0.373416  -0.411287  -0.243511   0.006509  -0.010284  -0.019711
     8  H   -0.108854  -0.011181   0.027995  -0.004694   0.000450  -0.001413
     9  H    0.032642   0.050003  -0.013811  -0.001917   0.004280   0.005254
    10  H   -0.023773  -0.044209  -0.001059   0.001799  -0.003079   0.002709
    11  C   -4.809438  -0.244450   0.279364   0.001214  -0.021568   0.011693
    12  O    0.068984   0.021402  -0.007632   0.000476   0.000262   0.000968
    13  N   -1.434556  -0.201911   0.084223  -0.010266  -0.012290   0.010416
    14  H   -0.058886  -0.006222   0.006673   0.000002  -0.000328   0.001316
    15  H    0.030707   0.036166  -0.009640   0.001939   0.000241   0.000110
    16  Cu  -0.066590   0.274067  -0.075742   0.002691  -0.002287  -0.009368
    17  H   -0.000098   0.000053  -0.000003  -0.000001   0.000000   0.000000
    18  H   -0.000345  -0.000019  -0.000005  -0.000004   0.000000   0.000002
    19  H    0.002188  -0.000040   0.000008  -0.000003   0.000001  -0.000001
    20  C    0.009781   0.000047  -0.000041   0.000002   0.000000  -0.000012
    21  C   -0.040506  -0.001075   0.000085   0.000064  -0.000009   0.000015
    22  H   -0.000748  -0.000037   0.000007   0.000002  -0.000001   0.000002
    23  C   -0.003795   0.000800   0.000005  -0.000006   0.000000   0.000000
    24  H    0.000101  -0.000108   0.000009  -0.000002   0.000000   0.000003
    25  O   -0.003053   0.000186  -0.000002  -0.000004  -0.000001   0.000001
    26  C   -0.140923  -0.031888  -0.001364  -0.000685  -0.000149   0.000445
    27  H   -0.000263   0.000011  -0.000001   0.000000   0.000000   0.000000
    28  N   -0.204035   0.015129  -0.001314   0.000122  -0.000079   0.000266
    29  C    0.043104   0.023720   0.000630   0.000853   0.000053  -0.000228
    30  O   -0.027700  -0.001438  -0.000176   0.000067  -0.000006  -0.000007
    31  H   -0.003041   0.000378   0.000008   0.000003  -0.000002   0.000003
    32  H   -0.000014   0.000039   0.000001   0.000000   0.000000   0.000000
    33  Cl  -0.276653  -0.110553   0.007101  -0.002035  -0.000570   0.003239
    34  H   -0.139753   0.575762  -0.058291  -0.012610  -0.011845   0.010656
    35  H    0.356859   0.120979  -0.094206  -0.027871   0.001089   0.005975
    36  O   -0.004373   0.007508   0.053919   0.002306   0.002918  -0.018331
    37  H   -0.099417   0.002968  -0.008806   0.000382  -0.000936   0.000247
    38  H    0.005833  -0.003310   0.000265   0.000163  -0.000005  -0.000019
    39  H   -0.028001  -0.000497   0.000290   0.000056  -0.000016   0.000078
    40  H   -0.009808   0.000054  -0.000225  -0.000014   0.000005   0.000033
               7          8          9         10         11         12
     1  C    0.373416  -0.108854   0.032642  -0.023773  -4.809438   0.068984
     2  C   -0.411287  -0.011181   0.050003  -0.044209  -0.244450   0.021402
     3  C   -0.243511   0.027995  -0.013811  -0.001059   0.279364  -0.007632
     4  H    0.006509  -0.004694  -0.001917   0.001799   0.001214   0.000476
     5  H   -0.010284   0.000450   0.004280  -0.003079  -0.021568   0.000262
     6  H   -0.019711  -0.001413   0.005254   0.002709   0.011693   0.000968
     7  C    6.060793   0.341143   0.383546   0.410671  -0.245282  -0.018731
     8  H    0.341143   0.599141  -0.047326  -0.031345   0.089887  -0.002149
     9  H    0.383546  -0.047326   0.509925  -0.019784  -0.072448   0.005248
    10  H    0.410671  -0.031345  -0.019784   0.511707  -0.001976  -0.001257
    11  C   -0.245282   0.089887  -0.072448  -0.001976   9.348293   0.375104
    12  O   -0.018731  -0.002149   0.005248  -0.001257   0.375104   7.893977
    13  N   -0.027362   0.057324  -0.028231   0.003733   1.018711  -0.039781
    14  H    0.003826   0.005647  -0.001005  -0.000531   0.030911   0.002812
    15  H   -0.005709  -0.002087   0.001202  -0.000927  -0.049117   0.000171
    16  Cu   0.134616  -0.046106   0.007503   0.010451  -0.860181   0.121819
    17  H   -0.000015   0.000008   0.000005   0.000000   0.000122   0.000093
    18  H   -0.000031  -0.000001   0.000005  -0.000002   0.001052   0.000212
    19  H   -0.000008   0.000034  -0.000009  -0.000001  -0.001711   0.000248
    20  C    0.000238  -0.000056  -0.000003   0.000010  -0.010225  -0.001320
    21  C    0.000581   0.000197  -0.000037   0.000033   0.020231  -0.000481
    22  H   -0.000073   0.000009   0.000012   0.000001   0.000863   0.000032
    23  C    0.000276  -0.000133  -0.000070   0.000021  -0.003949  -0.000686
    24  H   -0.000182   0.000089  -0.000011  -0.000011   0.000872   0.000114
    25  O   -0.000012   0.000035  -0.000010   0.000002   0.000274  -0.000017
    26  C    0.000583  -0.002084   0.000586  -0.000174   0.120277  -0.013128
    27  H    0.000011  -0.000002  -0.000002   0.000001  -0.000014  -0.000078
    28  N    0.001989  -0.001745  -0.000322   0.000287   0.056887  -0.014800
    29  C   -0.003592  -0.000011  -0.000023   0.000114  -0.061664   0.012215
    30  O    0.000300  -0.000368   0.000081   0.000026   0.014209   0.002000
    31  H   -0.000173   0.000025  -0.000010   0.000002   0.000712   0.000053
    32  H    0.000019   0.000004  -0.000003   0.000001  -0.000207  -0.000026
    33  Cl  -0.013664   0.003246   0.000303  -0.000794   0.407266   0.014074
    34  H   -0.073571  -0.012819   0.008806   0.000022  -0.035661   0.000707
    35  H   -0.008675   0.004311   0.000683  -0.007170  -0.099879  -0.007817
    36  O   -0.021277   0.000845   0.003738   0.000932   0.221103  -0.104591
    37  H    0.006210   0.001302  -0.004567   0.000436   0.085703  -0.006213
    38  H    0.000404  -0.000135  -0.000017   0.000011  -0.002471  -0.002078
    39  H   -0.001093   0.000102   0.000076  -0.000035   0.028927  -0.000737
    40  H   -0.000655   0.000228   0.000133  -0.000067   0.016702   0.003804
              13         14         15         16         17         18
     1  C   -1.434556  -0.058886   0.030707  -0.066590  -0.000098  -0.000345
     2  C   -0.201911  -0.006222   0.036166   0.274067   0.000053  -0.000019
     3  C    0.084223   0.006673  -0.009640  -0.075742  -0.000003  -0.000005
     4  H   -0.010266   0.000002   0.001939   0.002691  -0.000001  -0.000004
     5  H   -0.012290  -0.000328   0.000241  -0.002287   0.000000   0.000000
     6  H    0.010416   0.001316   0.000110  -0.009368   0.000000   0.000002
     7  C   -0.027362   0.003826  -0.005709   0.134616  -0.000015  -0.000031
     8  H    0.057324   0.005647  -0.002087  -0.046106   0.000008  -0.000001
     9  H   -0.028231  -0.001005   0.001202   0.007503   0.000005   0.000005
    10  H    0.003733  -0.000531  -0.000927   0.010451   0.000000  -0.000002
    11  C    1.018711   0.030911  -0.049117  -0.860181   0.000122   0.001052
    12  O   -0.039781   0.002812   0.000171   0.121819   0.000093   0.000212
    13  N    7.143922   0.349305   0.313473  -0.349144   0.000502   0.000129
    14  H    0.349305   0.350026  -0.018863  -0.026924   0.000149  -0.000062
    15  H    0.313473  -0.018863   0.387801  -0.050975   0.000100   0.000079
    16  Cu  -0.349144  -0.026924  -0.050975  32.228163  -0.027676  -0.002601
    17  H    0.000502   0.000149   0.000100  -0.027676   0.507534  -0.005112
    18  H    0.000129  -0.000062   0.000079  -0.002601  -0.005112   0.550970
    19  H    0.001064   0.000173  -0.000162   0.033385   0.007765  -0.046954
    20  C    0.003347  -0.000036  -0.000677   0.209433  -0.068881   0.378105
    21  C   -0.009841   0.000462  -0.001081  -0.348372   0.665605  -0.065813
    22  H   -0.000504  -0.000099   0.000224  -0.002976   0.012601  -0.001558
    23  C   -0.001745  -0.000555  -0.000060   0.041370  -0.090902   0.014742
    24  H   -0.000204   0.000153  -0.000034   0.013783  -0.020440  -0.003073
    25  O   -0.000702   0.000181  -0.000368  -0.002380  -0.002128   0.000683
    26  C   -0.096440  -0.017020  -0.002738   0.764851  -0.414614   0.091044
    27  H   -0.000060  -0.000007  -0.000026   0.002099  -0.016516  -0.015967
    28  N   -0.009661   0.003009   0.007399  -0.570228   0.063503  -0.025717
    29  C    0.005385   0.017791   0.017717  -1.302686   0.157091  -0.025578
    30  O   -0.018910  -0.002070   0.003528   0.107451  -0.001834   0.000486
    31  H    0.000108  -0.000017   0.000479  -0.020674   0.003305  -0.000536
    32  H    0.000123   0.000019  -0.000038   0.001541   0.000236  -0.001150
    33  Cl   0.159154   0.047141   0.025182  -1.316942   0.006939   0.001797
    34  H   -0.058620  -0.001281  -0.003559   0.060738  -0.000003   0.000006
    35  H   -0.005929  -0.016454   0.000620  -0.019460   0.000122   0.000280
    36  O   -0.014328  -0.000848  -0.003459  -0.001078   0.000001  -0.000018
    37  H    0.010192   0.000504  -0.000604  -0.001041   0.000008  -0.000021
    38  H   -0.007857   0.000685   0.000636  -0.045689  -0.019337  -0.012591
    39  H    0.000742  -0.000003   0.002459  -0.097778   0.005219   0.003642
    40  H    0.002728   0.001662   0.001706  -0.098545   0.001695   0.003642
              19         20         21         22         23         24
     1  C    0.002188   0.009781  -0.040506  -0.000748  -0.003795   0.000101
     2  C   -0.000040   0.000047  -0.001075  -0.000037   0.000800  -0.000108
     3  C    0.000008  -0.000041   0.000085   0.000007   0.000005   0.000009
     4  H   -0.000003   0.000002   0.000064   0.000002  -0.000006  -0.000002
     5  H    0.000001   0.000000  -0.000009  -0.000001   0.000000   0.000000
     6  H   -0.000001  -0.000012   0.000015   0.000002   0.000000   0.000003
     7  C   -0.000008   0.000238   0.000581  -0.000073   0.000276  -0.000182
     8  H    0.000034  -0.000056   0.000197   0.000009  -0.000133   0.000089
     9  H   -0.000009  -0.000003  -0.000037   0.000012  -0.000070  -0.000011
    10  H   -0.000001   0.000010   0.000033   0.000001   0.000021  -0.000011
    11  C   -0.001711  -0.010225   0.020231   0.000863  -0.003949   0.000872
    12  O    0.000248  -0.001320  -0.000481   0.000032  -0.000686   0.000114
    13  N    0.001064   0.003347  -0.009841  -0.000504  -0.001745  -0.000204
    14  H    0.000173  -0.000036   0.000462  -0.000099  -0.000555   0.000153
    15  H   -0.000162  -0.000677  -0.001081   0.000224  -0.000060  -0.000034
    16  Cu   0.033385   0.209433  -0.348372  -0.002976   0.041370   0.013783
    17  H    0.007765  -0.068881   0.665605   0.012601  -0.090902  -0.020440
    18  H   -0.046954   0.378105  -0.065813  -0.001558   0.014742  -0.003073
    19  H    0.546352   0.390485   0.059102   0.002410  -0.016503   0.000024
    20  C    0.390485   6.435711  -1.207806  -0.041785  -0.371482   0.034175
    21  C    0.059102  -1.207806  10.267106   0.205844  -0.129742  -0.150326
    22  H    0.002410  -0.041785   0.205844   0.564479   0.333267  -0.065278
    23  C   -0.016503  -0.371482  -0.129742   0.333267   6.092140   0.381607
    24  H    0.000024   0.034175  -0.150326  -0.065278   0.381607   0.580742
    25  O   -0.000496   0.036650  -0.031669  -0.000756  -0.043159   0.005287
    26  C   -0.082138   0.948558  -5.135412  -0.233052  -0.002816   0.284398
    27  H   -0.037984   0.437988  -0.111722   0.002841  -0.001710   0.002458
    28  N    0.001223   0.015344   0.477175   0.029010  -0.084826  -0.058598
    29  C   -0.011105  -0.425867   1.258913   0.057264   0.137861  -0.161941
    30  O   -0.000621   0.012666  -0.018980  -0.001011  -0.029305   0.002705
    31  H   -0.000160  -0.015032   0.033178   0.002053   0.016562  -0.006961
    32  H    0.005454  -0.010778  -0.028904  -0.024848   0.429945  -0.020810
    33  Cl  -0.004098  -0.033266   0.014810   0.001167  -0.014161  -0.000523
    34  H   -0.000025  -0.000062   0.000078   0.000020  -0.000019  -0.000005
    35  H    0.000130   0.000100  -0.004506  -0.000085   0.000390   0.000045
    36  O    0.000016   0.000078   0.000061  -0.000008  -0.000013  -0.000014
    37  H    0.000000  -0.000001   0.000236  -0.000009  -0.000172  -0.000002
    38  H    0.000208  -0.044648   0.047745  -0.000321   0.006636   0.006771
    39  H   -0.006563  -0.051899   0.101677   0.008691   0.010503  -0.005128
    40  H   -0.008345   0.010853   0.000297  -0.002769  -0.038321   0.003080
              25         26         27         28         29         30
     1  C   -0.003053  -0.140923  -0.000263  -0.204035   0.043104  -0.027700
     2  C    0.000186  -0.031888   0.000011   0.015129   0.023720  -0.001438
     3  C   -0.000002  -0.001364  -0.000001  -0.001314   0.000630  -0.000176
     4  H   -0.000004  -0.000685   0.000000   0.000122   0.000853   0.000067
     5  H   -0.000001  -0.000149   0.000000  -0.000079   0.000053  -0.000006
     6  H    0.000001   0.000445   0.000000   0.000266  -0.000228  -0.000007
     7  C   -0.000012   0.000583   0.000011   0.001989  -0.003592   0.000300
     8  H    0.000035  -0.002084  -0.000002  -0.001745  -0.000011  -0.000368
     9  H   -0.000010   0.000586  -0.000002  -0.000322  -0.000023   0.000081
    10  H    0.000002  -0.000174   0.000001   0.000287   0.000114   0.000026
    11  C    0.000274   0.120277  -0.000014   0.056887  -0.061664   0.014209
    12  O   -0.000017  -0.013128  -0.000078  -0.014800   0.012215   0.002000
    13  N   -0.000702  -0.096440  -0.000060  -0.009661   0.005385  -0.018910
    14  H    0.000181  -0.017020  -0.000007   0.003009   0.017791  -0.002070
    15  H   -0.000368  -0.002738  -0.000026   0.007399   0.017717   0.003528
    16  Cu  -0.002380   0.764851   0.002099  -0.570228  -1.302686   0.107451
    17  H   -0.002128  -0.414614  -0.016516   0.063503   0.157091  -0.001834
    18  H    0.000683   0.091044  -0.015967  -0.025717  -0.025578   0.000486
    19  H   -0.000496  -0.082138  -0.037984   0.001223  -0.011105  -0.000621
    20  C    0.036650   0.948558   0.437988   0.015344  -0.425867   0.012666
    21  C   -0.031669  -5.135412  -0.111722   0.477175   1.258913  -0.018980
    22  H   -0.000756  -0.233052   0.002841   0.029010   0.057264  -0.001011
    23  C   -0.043159  -0.002816  -0.001710  -0.084826   0.137861  -0.029305
    24  H    0.005287   0.284398   0.002458  -0.058598  -0.161941   0.002705
    25  O    7.788466   0.216261   0.001162  -0.014018   0.089727  -0.099412
    26  C    0.216261  20.046022   0.062312  -2.393404  -7.184296   0.191095
    27  H    0.001162   0.062312   0.528289   0.000115  -0.018236   0.000186
    28  N   -0.014018  -2.393404   0.000115   7.369175   1.342363  -0.030501
    29  C    0.089727  -7.184296  -0.018236   1.342363  10.757820   0.297939
    30  O   -0.099412   0.191095   0.000186  -0.030501   0.297939   7.898691
    31  H    0.247175  -0.208714  -0.000313   0.014571   0.172011  -0.013762
    32  H    0.000064  -0.090438  -0.005009   0.022941   0.031320  -0.001551
    33  Cl  -0.001160  -0.278370  -0.001511   0.169419   0.418915   0.005196
    34  H   -0.000017   0.003696  -0.000001   0.001520  -0.001695   0.000584
    35  H    0.000184   0.017448  -0.000027  -0.009444  -0.017365  -0.002465
    36  O    0.000001  -0.002924   0.000002  -0.001834   0.000167  -0.000002
    37  H   -0.000002  -0.001468   0.000004   0.000782   0.000534   0.000060
    38  H   -0.015488   0.394655  -0.000386  -0.054495  -0.003072  -0.005169
    39  H   -0.001161  -0.188465  -0.004178   0.377784   0.105073   0.001158
    40  H   -0.000573   0.084950   0.000457   0.343803  -0.041195   0.005203
              31         32         33         34         35         36
     1  C   -0.003041  -0.000014  -0.276653  -0.139753   0.356859  -0.004373
     2  C    0.000378   0.000039  -0.110553   0.575762   0.120979   0.007508
     3  C    0.000008   0.000001   0.007101  -0.058291  -0.094206   0.053919
     4  H    0.000003   0.000000  -0.002035  -0.012610  -0.027871   0.002306
     5  H   -0.000002   0.000000  -0.000570  -0.011845   0.001089   0.002918
     6  H    0.000003   0.000000   0.003239   0.010656   0.005975  -0.018331
     7  C   -0.000173   0.000019  -0.013664  -0.073571  -0.008675  -0.021277
     8  H    0.000025   0.000004   0.003246  -0.012819   0.004311   0.000845
     9  H   -0.000010  -0.000003   0.000303   0.008806   0.000683   0.003738
    10  H    0.000002   0.000001  -0.000794   0.000022  -0.007170   0.000932
    11  C    0.000712  -0.000207   0.407266  -0.035661  -0.099879   0.221103
    12  O    0.000053  -0.000026   0.014074   0.000707  -0.007817  -0.104591
    13  N    0.000108   0.000123   0.159154  -0.058620  -0.005929  -0.014328
    14  H   -0.000017   0.000019   0.047141  -0.001281  -0.016454  -0.000848
    15  H    0.000479  -0.000038   0.025182  -0.003559   0.000620  -0.003459
    16  Cu  -0.020674   0.001541  -1.316942   0.060738  -0.019460  -0.001078
    17  H    0.003305   0.000236   0.006939  -0.000003   0.000122   0.000001
    18  H   -0.000536  -0.001150   0.001797   0.000006   0.000280  -0.000018
    19  H   -0.000160   0.005454  -0.004098  -0.000025   0.000130   0.000016
    20  C   -0.015032  -0.010778  -0.033266  -0.000062   0.000100   0.000078
    21  C    0.033178  -0.028904   0.014810   0.000078  -0.004506   0.000061
    22  H    0.002053  -0.024848   0.001167   0.000020  -0.000085  -0.000008
    23  C    0.016562   0.429945  -0.014161  -0.000019   0.000390  -0.000013
    24  H   -0.006961  -0.020810  -0.000523  -0.000005   0.000045  -0.000014
    25  O    0.247175   0.000064  -0.001160  -0.000017   0.000184   0.000001
    26  C   -0.208714  -0.090438  -0.278370   0.003696   0.017448  -0.002924
    27  H   -0.000313  -0.005009  -0.001511  -0.000001  -0.000027   0.000002
    28  N    0.014571   0.022941   0.169419   0.001520  -0.009444  -0.001834
    29  C    0.172011   0.031320   0.418915  -0.001695  -0.017365   0.000167
    30  O   -0.013762  -0.001551   0.005196   0.000584  -0.002465  -0.000002
    31  H    0.402174   0.000468   0.002113  -0.000012  -0.000108  -0.000005
    32  H    0.000468   0.505064  -0.000117  -0.000003  -0.000011   0.000003
    33  Cl   0.002113  -0.000117  18.323118  -0.005968   0.037316  -0.004310
    34  H   -0.000012  -0.000003  -0.005968   0.546268  -0.001257   0.000272
    35  H   -0.000108  -0.000011   0.037316  -0.001257   0.538365  -0.017624
    36  O   -0.000005   0.000003  -0.004310   0.000272  -0.017624   7.830102
    37  H   -0.000002   0.000000   0.001465  -0.001408   0.003093   0.244072
    38  H    0.005818  -0.004268   0.034937   0.000122  -0.005730   0.000071
    39  H    0.001513   0.001083   0.074514   0.000216  -0.000645  -0.000187
    40  H   -0.001254  -0.000363   0.029523  -0.000037   0.000869  -0.000265
              37         38         39         40
     1  C   -0.099417   0.005833  -0.028001  -0.009808
     2  C    0.002968  -0.003310  -0.000497   0.000054
     3  C   -0.008806   0.000265   0.000290  -0.000225
     4  H    0.000382   0.000163   0.000056  -0.000014
     5  H   -0.000936  -0.000005  -0.000016   0.000005
     6  H    0.000247  -0.000019   0.000078   0.000033
     7  C    0.006210   0.000404  -0.001093  -0.000655
     8  H    0.001302  -0.000135   0.000102   0.000228
     9  H   -0.004567  -0.000017   0.000076   0.000133
    10  H    0.000436   0.000011  -0.000035  -0.000067
    11  C    0.085703  -0.002471   0.028927   0.016702
    12  O   -0.006213  -0.002078  -0.000737   0.003804
    13  N    0.010192  -0.007857   0.000742   0.002728
    14  H    0.000504   0.000685  -0.000003   0.001662
    15  H   -0.000604   0.000636   0.002459   0.001706
    16  Cu  -0.001041  -0.045689  -0.097778  -0.098545
    17  H    0.000008  -0.019337   0.005219   0.001695
    18  H   -0.000021  -0.012591   0.003642   0.003642
    19  H    0.000000   0.000208  -0.006563  -0.008345
    20  C   -0.000001  -0.044648  -0.051899   0.010853
    21  C    0.000236   0.047745   0.101677   0.000297
    22  H   -0.000009  -0.000321   0.008691  -0.002769
    23  C   -0.000172   0.006636   0.010503  -0.038321
    24  H   -0.000002   0.006771  -0.005128   0.003080
    25  O   -0.000002  -0.015488  -0.001161  -0.000573
    26  C   -0.001468   0.394655  -0.188465   0.084950
    27  H    0.000004  -0.000386  -0.004178   0.000457
    28  N    0.000782  -0.054495   0.377784   0.343803
    29  C    0.000534  -0.003072   0.105073  -0.041195
    30  O    0.000060  -0.005169   0.001158   0.005203
    31  H   -0.000002   0.005818   0.001513  -0.001254
    32  H    0.000000  -0.004268   0.001083  -0.000363
    33  Cl   0.001465   0.034937   0.074514   0.029523
    34  H   -0.001408   0.000122   0.000216  -0.000037
    35  H    0.003093  -0.005730  -0.000645   0.000869
    36  O    0.244072   0.000071  -0.000187  -0.000265
    37  H    0.394049   0.000070  -0.000011   0.000413
    38  H    0.000070   0.463282  -0.009552  -0.006816
    39  H   -0.000011  -0.009552   0.370445  -0.021541
    40  H    0.000413  -0.006816  -0.021541   0.388332
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.067672  -0.022743  -0.001977   0.000555  -0.000286   0.000544
     2  C   -0.022743  -0.004465   0.000691  -0.001133  -0.000004   0.000474
     3  C   -0.001977   0.000691   0.002432   0.000565  -0.000324  -0.000182
     4  H    0.000555  -0.001133   0.000565   0.000191  -0.000173   0.000035
     5  H   -0.000286  -0.000004  -0.000324  -0.000173   0.000191   0.000042
     6  H    0.000544   0.000474  -0.000182   0.000035   0.000042  -0.000059
     7  C   -0.005953  -0.006610   0.001432   0.000102  -0.000402   0.000262
     8  H    0.001657  -0.000368   0.000315   0.000098  -0.000033  -0.000023
     9  H    0.000927  -0.000185  -0.000062  -0.000021   0.000049   0.000002
    10  H   -0.001295  -0.000090   0.000649   0.000065  -0.000142   0.000026
    11  C    0.098308   0.035242  -0.004361  -0.000176   0.001044  -0.001198
    12  O   -0.009422  -0.002708   0.000651   0.000128  -0.000040   0.000063
    13  N    0.013499   0.009029   0.001370   0.000352  -0.000106  -0.000051
    14  H    0.002501  -0.000585   0.000526   0.000165  -0.000038   0.000017
    15  H    0.004201   0.001884  -0.000160   0.000004   0.000043  -0.000052
    16  Cu  -0.041655  -0.002529   0.000275  -0.000511  -0.000032   0.000095
    17  H   -0.000047  -0.000004   0.000001   0.000000   0.000000   0.000000
    18  H   -0.000009  -0.000002   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000105   0.000008  -0.000001   0.000000   0.000000   0.000000
    20  C   -0.000569  -0.000001  -0.000001   0.000000   0.000000   0.000000
    21  C   -0.000137  -0.000013   0.000015   0.000004   0.000000   0.000001
    22  H   -0.000042  -0.000013   0.000001   0.000000   0.000000   0.000000
    23  C   -0.000186   0.000007  -0.000001   0.000000   0.000000   0.000000
    24  H    0.000118   0.000003  -0.000001   0.000000   0.000000   0.000000
    25  O   -0.000282  -0.000003   0.000001   0.000000   0.000000   0.000000
    26  C   -0.012264  -0.000607  -0.000142  -0.000037  -0.000002   0.000005
    27  H   -0.000011   0.000000   0.000000   0.000000   0.000000   0.000000
    28  N    0.015681  -0.000413   0.000144   0.000021   0.000003   0.000000
    29  C    0.018921   0.000402   0.000109   0.000028   0.000005  -0.000007
    30  O   -0.002300  -0.000196   0.000051   0.000016  -0.000003   0.000002
    31  H    0.000223   0.000007   0.000001   0.000001   0.000000   0.000000
    32  H   -0.000031   0.000001   0.000000   0.000000   0.000000   0.000000
    33  Cl   0.011741  -0.003359   0.000666   0.000358  -0.000034   0.000033
    34  H    0.001595   0.000196  -0.001054  -0.000260   0.000185   0.000005
    35  H   -0.001577   0.002214  -0.001410  -0.000506   0.000216  -0.000068
    36  O   -0.004947  -0.001946   0.000393   0.000049  -0.000044   0.000095
    37  H    0.002760   0.000666   0.000021   0.000009   0.000022  -0.000060
    38  H    0.000408   0.000114  -0.000028  -0.000010   0.000001  -0.000002
    39  H    0.001897  -0.000139   0.000039   0.000011  -0.000001   0.000002
    40  H    0.002528   0.000062   0.000019   0.000003   0.000001  -0.000003
               7          8          9         10         11         12
     1  C   -0.005953   0.001657   0.000927  -0.001295   0.098308  -0.009422
     2  C   -0.006610  -0.000368  -0.000185  -0.000090   0.035242  -0.002708
     3  C    0.001432   0.000315  -0.000062   0.000649  -0.004361   0.000651
     4  H    0.000102   0.000098  -0.000021   0.000065  -0.000176   0.000128
     5  H   -0.000402  -0.000033   0.000049  -0.000142   0.001044  -0.000040
     6  H    0.000262  -0.000023   0.000002   0.000026  -0.001198   0.000063
     7  C   -0.003399   0.001001   0.000145  -0.000740   0.014127  -0.000337
     8  H    0.001001   0.000291  -0.000070   0.000291  -0.003597   0.000559
     9  H    0.000145  -0.000070  -0.000031  -0.000078  -0.000174  -0.000138
    10  H   -0.000740   0.000291  -0.000078   0.000275   0.000700   0.000074
    11  C    0.014127  -0.003597  -0.000174   0.000700  -0.142812   0.010993
    12  O   -0.000337   0.000559  -0.000138   0.000074   0.010993   0.026582
    13  N    0.004103  -0.000070  -0.000186   0.000671  -0.037210  -0.000492
    14  H    0.000246   0.000232  -0.000046   0.000093  -0.002339   0.000833
    15  H    0.001342  -0.000312  -0.000066   0.000098  -0.006207   0.000165
    16  Cu  -0.005449  -0.000081   0.000025  -0.000190   0.051186  -0.025582
    17  H    0.000000   0.000003  -0.000001   0.000000   0.000014   0.000041
    18  H    0.000000   0.000000   0.000000   0.000000   0.000005   0.000006
    19  H   -0.000002  -0.000001   0.000001   0.000000   0.000085  -0.000037
    20  C   -0.000008   0.000000   0.000002   0.000000   0.000577  -0.000070
    21  C    0.000020   0.000031  -0.000012   0.000005  -0.000399   0.000805
    22  H   -0.000002   0.000008  -0.000001   0.000000   0.000040   0.000076
    23  C   -0.000012  -0.000005   0.000002   0.000000   0.000214  -0.000183
    24  H    0.000005  -0.000006   0.000001   0.000000  -0.000086  -0.000022
    25  O   -0.000002   0.000005   0.000000   0.000000   0.000124   0.000013
    26  C   -0.000503  -0.000019   0.000071  -0.000046   0.012398  -0.004022
    27  H    0.000000   0.000000   0.000000   0.000000   0.000009   0.000005
    28  N    0.000249  -0.000025  -0.000043   0.000012  -0.010890   0.000008
    29  C    0.000556  -0.000071  -0.000048   0.000031  -0.015277   0.001991
    30  O   -0.000046   0.000129  -0.000012   0.000010   0.001151   0.000563
    31  H    0.000008  -0.000001  -0.000001   0.000001  -0.000163   0.000020
    32  H    0.000000   0.000001   0.000000   0.000000   0.000015   0.000009
    33  Cl   0.000861   0.000369  -0.000076   0.000061  -0.010467   0.009938
    34  H   -0.000405  -0.000307   0.000057  -0.000313   0.001762  -0.000399
    35  H   -0.000786  -0.000424   0.000074  -0.000227   0.004427  -0.002691
    36  O   -0.000287   0.000223  -0.000054   0.000055   0.005621   0.000279
    37  H    0.000297  -0.000055  -0.000015   0.000020  -0.003964   0.000414
    38  H   -0.000003  -0.000022   0.000006  -0.000003  -0.000240  -0.000444
    39  H    0.000056   0.000021  -0.000012   0.000005  -0.001707   0.000570
    40  H    0.000121  -0.000029  -0.000013   0.000006  -0.002636   0.000077
              13         14         15         16         17         18
     1  C    0.013499   0.002501   0.004201  -0.041655  -0.000047  -0.000009
     2  C    0.009029  -0.000585   0.001884  -0.002529  -0.000004  -0.000002
     3  C    0.001370   0.000526  -0.000160   0.000275   0.000001   0.000000
     4  H    0.000352   0.000165   0.000004  -0.000511   0.000000   0.000000
     5  H   -0.000106  -0.000038   0.000043  -0.000032   0.000000   0.000000
     6  H   -0.000051   0.000017  -0.000052   0.000095   0.000000   0.000000
     7  C    0.004103   0.000246   0.001342  -0.005449   0.000000   0.000000
     8  H   -0.000070   0.000232  -0.000312  -0.000081   0.000003   0.000000
     9  H   -0.000186  -0.000046  -0.000066   0.000025  -0.000001   0.000000
    10  H    0.000671   0.000093   0.000098  -0.000190   0.000000   0.000000
    11  C   -0.037210  -0.002339  -0.006207   0.051186   0.000014   0.000005
    12  O   -0.000492   0.000833   0.000165  -0.025582   0.000041   0.000006
    13  N    0.076645  -0.000830  -0.001654   0.007179   0.000044   0.000009
    14  H   -0.000830  -0.001805  -0.000205  -0.004635   0.000036   0.000003
    15  H   -0.001654  -0.000205  -0.003679   0.004813  -0.000004  -0.000002
    16  Cu   0.007179  -0.004635   0.004813   0.873733  -0.000479  -0.000321
    17  H    0.000044   0.000036  -0.000004  -0.000479   0.001862  -0.000005
    18  H    0.000009   0.000003  -0.000002  -0.000321  -0.000005  -0.000041
    19  H   -0.000022  -0.000007   0.000007  -0.000974  -0.000061   0.000016
    20  C    0.000071  -0.000010   0.000045  -0.008550  -0.000696   0.000010
    21  C    0.000297   0.000226  -0.000041   0.011564   0.003945  -0.000106
    22  H    0.000021   0.000023  -0.000001  -0.000746   0.000249   0.000017
    23  C    0.000112  -0.000048   0.000049   0.000468  -0.002469   0.000089
    24  H   -0.000098  -0.000021  -0.000011   0.000080  -0.000102   0.000001
    25  O    0.000181   0.000116   0.000037  -0.003000   0.000364   0.000003
    26  C    0.006606  -0.000359   0.001124  -0.054181  -0.003627  -0.000059
    27  H    0.000003   0.000002   0.000001  -0.000116   0.000183  -0.000013
    28  N   -0.001190  -0.000174  -0.000680   0.024586   0.001477   0.000013
    29  C   -0.006877  -0.000206  -0.001806   0.072243  -0.000633   0.000247
    30  O    0.000579   0.000871  -0.000053  -0.025003   0.000366   0.000007
    31  H   -0.000135  -0.000001  -0.000037   0.001182   0.000028   0.000004
    32  H    0.000020   0.000006   0.000002   0.000097   0.000296  -0.000015
    33  Cl  -0.007383   0.003301  -0.001136  -0.069459   0.000527   0.000108
    34  H   -0.001780  -0.000496   0.000046   0.000037  -0.000003   0.000000
    35  H   -0.000031  -0.001377  -0.000046   0.007618  -0.000029  -0.000005
    36  O    0.001003   0.000151   0.000204  -0.002651   0.000001   0.000000
    37  H   -0.000488  -0.000021  -0.000066   0.000700   0.000000   0.000000
    38  H   -0.000385  -0.000235   0.000003   0.003393  -0.000864   0.000018
    39  H   -0.000232   0.000103  -0.000124   0.001904   0.000181   0.000036
    40  H   -0.000528  -0.000057  -0.000300   0.009432  -0.000090  -0.000050
              19         20         21         22         23         24
     1  C   -0.000105  -0.000569  -0.000137  -0.000042  -0.000186   0.000118
     2  C    0.000008  -0.000001  -0.000013  -0.000013   0.000007   0.000003
     3  C   -0.000001  -0.000001   0.000015   0.000001  -0.000001  -0.000001
     4  H    0.000000   0.000000   0.000004   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     7  C   -0.000002  -0.000008   0.000020  -0.000002  -0.000012   0.000005
     8  H   -0.000001   0.000000   0.000031   0.000008  -0.000005  -0.000006
     9  H    0.000001   0.000002  -0.000012  -0.000001   0.000002   0.000001
    10  H    0.000000   0.000000   0.000005   0.000000   0.000000   0.000000
    11  C    0.000085   0.000577  -0.000399   0.000040   0.000214  -0.000086
    12  O   -0.000037  -0.000070   0.000805   0.000076  -0.000183  -0.000022
    13  N   -0.000022   0.000071   0.000297   0.000021   0.000112  -0.000098
    14  H   -0.000007  -0.000010   0.000226   0.000023  -0.000048  -0.000021
    15  H    0.000007   0.000045  -0.000041  -0.000001   0.000049  -0.000011
    16  Cu  -0.000974  -0.008550   0.011564  -0.000746   0.000468   0.000080
    17  H   -0.000061  -0.000696   0.003945   0.000249  -0.002469  -0.000102
    18  H    0.000016   0.000010  -0.000106   0.000017   0.000089   0.000001
    19  H   -0.000188  -0.000347   0.000123  -0.000065   0.000395  -0.000017
    20  C   -0.000347  -0.004254   0.002238  -0.000246   0.002265   0.000083
    21  C    0.000123   0.002238   0.017605   0.001597  -0.013325  -0.000567
    22  H   -0.000065  -0.000246   0.001597   0.000247  -0.001377  -0.000030
    23  C    0.000395   0.002265  -0.013325  -0.001377   0.008549   0.000547
    24  H   -0.000017   0.000083  -0.000567  -0.000030   0.000547  -0.000125
    25  O   -0.000017  -0.000405   0.002015   0.000062  -0.000711  -0.000097
    26  C   -0.000355  -0.009207  -0.017686  -0.001316   0.011858   0.001130
    27  H   -0.000051  -0.000631   0.001300   0.000047  -0.000587  -0.000005
    28  N    0.000146   0.001392   0.008635   0.000598  -0.005909  -0.000167
    29  C    0.001153   0.015470  -0.015798   0.000159   0.000828  -0.000270
    30  O   -0.000048  -0.000471   0.003348   0.000189  -0.000945  -0.000152
    31  H    0.000014   0.000263  -0.000240   0.000017  -0.000005  -0.000037
    32  H   -0.000005  -0.000351   0.002012   0.000115  -0.001285   0.000009
    33  Cl  -0.000082   0.000627   0.001295   0.000285  -0.000978  -0.000111
    34  H    0.000001   0.000002  -0.000030  -0.000002   0.000002   0.000003
    35  H    0.000017   0.000022  -0.000261  -0.000018   0.000043   0.000014
    36  O   -0.000004  -0.000005   0.000028   0.000002  -0.000004   0.000000
    37  H    0.000002   0.000010   0.000001   0.000001   0.000001  -0.000001
    38  H    0.000030   0.000384  -0.003340  -0.000182   0.001547   0.000040
    39  H    0.000092   0.001163  -0.000520   0.000142  -0.000534  -0.000040
    40  H    0.000222   0.001679  -0.001393   0.000097   0.000785  -0.000059
              25         26         27         28         29         30
     1  C   -0.000282  -0.012264  -0.000011   0.015681   0.018921  -0.002300
     2  C   -0.000003  -0.000607   0.000000  -0.000413   0.000402  -0.000196
     3  C    0.000001  -0.000142   0.000000   0.000144   0.000109   0.000051
     4  H    0.000000  -0.000037   0.000000   0.000021   0.000028   0.000016
     5  H    0.000000  -0.000002   0.000000   0.000003   0.000005  -0.000003
     6  H    0.000000   0.000005   0.000000   0.000000  -0.000007   0.000002
     7  C   -0.000002  -0.000503   0.000000   0.000249   0.000556  -0.000046
     8  H    0.000005  -0.000019   0.000000  -0.000025  -0.000071   0.000129
     9  H    0.000000   0.000071   0.000000  -0.000043  -0.000048  -0.000012
    10  H    0.000000  -0.000046   0.000000   0.000012   0.000031   0.000010
    11  C    0.000124   0.012398   0.000009  -0.010890  -0.015277   0.001151
    12  O    0.000013  -0.004022   0.000005   0.000008   0.001991   0.000563
    13  N    0.000181   0.006606   0.000003  -0.001190  -0.006877   0.000579
    14  H    0.000116  -0.000359   0.000002  -0.000174  -0.000206   0.000871
    15  H    0.000037   0.001124   0.000001  -0.000680  -0.001806  -0.000053
    16  Cu  -0.003000  -0.054181  -0.000116   0.024586   0.072243  -0.025003
    17  H    0.000364  -0.003627   0.000183   0.001477  -0.000633   0.000366
    18  H    0.000003  -0.000059  -0.000013   0.000013   0.000247   0.000007
    19  H   -0.000017  -0.000355  -0.000051   0.000146   0.001153  -0.000048
    20  C   -0.000405  -0.009207  -0.000631   0.001392   0.015470  -0.000471
    21  C    0.002015  -0.017686   0.001300   0.008635  -0.015798   0.003348
    22  H    0.000062  -0.001316   0.000047   0.000598   0.000159   0.000189
    23  C   -0.000711   0.011858  -0.000587  -0.005909   0.000828  -0.000945
    24  H   -0.000097   0.001130  -0.000005  -0.000167  -0.000270  -0.000152
    25  O    0.001430  -0.008463   0.000007   0.000918   0.006491  -0.000005
    26  C   -0.008463  -0.040483  -0.000913   0.011322   0.116434  -0.018273
    27  H    0.000007  -0.000913   0.000045   0.000270   0.000390   0.000013
    28  N    0.000918   0.011322   0.000270   0.072347  -0.039900  -0.001035
    29  C    0.006491   0.116434   0.000390  -0.039900  -0.154370   0.016040
    30  O   -0.000005  -0.018273   0.000013  -0.001035   0.016040   0.026196
    31  H    0.000697   0.004201   0.000011  -0.000580  -0.005330   0.000622
    32  H    0.000080  -0.002178   0.000045   0.000587   0.000446   0.000069
    33  Cl   0.000826  -0.003101   0.000044  -0.008676  -0.004494   0.009169
    34  H   -0.000006   0.000137   0.000000  -0.000064  -0.000084  -0.000133
    35  H   -0.000040   0.001264  -0.000002  -0.000411  -0.000676  -0.000756
    36  O    0.000000  -0.000275   0.000000   0.000208   0.000167   0.000011
    37  H    0.000001   0.000097   0.000000  -0.000205  -0.000138   0.000016
    38  H   -0.000544   0.005977  -0.000081  -0.000614  -0.000163  -0.001404
    39  H    0.000130   0.003534   0.000058  -0.003047  -0.005092   0.000475
    40  H    0.000232   0.006565   0.000070  -0.003615  -0.009419   0.000318
              31         32         33         34         35         36
     1  C    0.000223  -0.000031   0.011741   0.001595  -0.001577  -0.004947
     2  C    0.000007   0.000001  -0.003359   0.000196   0.002214  -0.001946
     3  C    0.000001   0.000000   0.000666  -0.001054  -0.001410   0.000393
     4  H    0.000001   0.000000   0.000358  -0.000260  -0.000506   0.000049
     5  H    0.000000   0.000000  -0.000034   0.000185   0.000216  -0.000044
     6  H    0.000000   0.000000   0.000033   0.000005  -0.000068   0.000095
     7  C    0.000008   0.000000   0.000861  -0.000405  -0.000786  -0.000287
     8  H   -0.000001   0.000001   0.000369  -0.000307  -0.000424   0.000223
     9  H   -0.000001   0.000000  -0.000076   0.000057   0.000074  -0.000054
    10  H    0.000001   0.000000   0.000061  -0.000313  -0.000227   0.000055
    11  C   -0.000163   0.000015  -0.010467   0.001762   0.004427   0.005621
    12  O    0.000020   0.000009   0.009938  -0.000399  -0.002691   0.000279
    13  N   -0.000135   0.000020  -0.007383  -0.001780  -0.000031   0.001003
    14  H   -0.000001   0.000006   0.003301  -0.000496  -0.001377   0.000151
    15  H   -0.000037   0.000002  -0.001136   0.000046  -0.000046   0.000204
    16  Cu   0.001182   0.000097  -0.069459   0.000037   0.007618  -0.002651
    17  H    0.000028   0.000296   0.000527  -0.000003  -0.000029   0.000001
    18  H    0.000004  -0.000015   0.000108   0.000000  -0.000005   0.000000
    19  H    0.000014  -0.000005  -0.000082   0.000001   0.000017  -0.000004
    20  C    0.000263  -0.000351   0.000627   0.000002   0.000022  -0.000005
    21  C   -0.000240   0.002012   0.001295  -0.000030  -0.000261   0.000028
    22  H    0.000017   0.000115   0.000285  -0.000002  -0.000018   0.000002
    23  C   -0.000005  -0.001285  -0.000978   0.000002   0.000043  -0.000004
    24  H   -0.000037   0.000009  -0.000111   0.000003   0.000014   0.000000
    25  O    0.000697   0.000080   0.000826  -0.000006  -0.000040   0.000000
    26  C    0.004201  -0.002178  -0.003101   0.000137   0.001264  -0.000275
    27  H    0.000011   0.000045   0.000044   0.000000  -0.000002   0.000000
    28  N   -0.000580   0.000587  -0.008676  -0.000064  -0.000411   0.000208
    29  C   -0.005330   0.000446  -0.004494  -0.000084  -0.000676   0.000167
    30  O    0.000622   0.000069   0.009169  -0.000133  -0.000756   0.000011
    31  H   -0.000633   0.000016  -0.000026  -0.000004  -0.000015   0.000001
    32  H    0.000016   0.000174   0.000034  -0.000001  -0.000005   0.000000
    33  Cl  -0.000026   0.000034   0.124602  -0.000713  -0.006824   0.000883
    34  H   -0.000004  -0.000001  -0.000713   0.001062   0.000944  -0.000150
    35  H   -0.000015  -0.000005  -0.006824   0.000944   0.002803  -0.000791
    36  O    0.000001   0.000000   0.000883  -0.000150  -0.000791   0.001379
    37  H   -0.000001   0.000000  -0.000120   0.000011   0.000081   0.000423
    38  H   -0.000029  -0.000135  -0.003779   0.000037   0.000391  -0.000022
    39  H   -0.000058   0.000038   0.001544  -0.000026  -0.000260   0.000098
    40  H   -0.000143   0.000010  -0.001099  -0.000003  -0.000052   0.000067
              37         38         39         40
     1  C    0.002760   0.000408   0.001897   0.002528
     2  C    0.000666   0.000114  -0.000139   0.000062
     3  C    0.000021  -0.000028   0.000039   0.000019
     4  H    0.000009  -0.000010   0.000011   0.000003
     5  H    0.000022   0.000001  -0.000001   0.000001
     6  H   -0.000060  -0.000002   0.000002  -0.000003
     7  C    0.000297  -0.000003   0.000056   0.000121
     8  H   -0.000055  -0.000022   0.000021  -0.000029
     9  H   -0.000015   0.000006  -0.000012  -0.000013
    10  H    0.000020  -0.000003   0.000005   0.000006
    11  C   -0.003964  -0.000240  -0.001707  -0.002636
    12  O    0.000414  -0.000444   0.000570   0.000077
    13  N   -0.000488  -0.000385  -0.000232  -0.000528
    14  H   -0.000021  -0.000235   0.000103  -0.000057
    15  H   -0.000066   0.000003  -0.000124  -0.000300
    16  Cu   0.000700   0.003393   0.001904   0.009432
    17  H    0.000000  -0.000864   0.000181  -0.000090
    18  H    0.000000   0.000018   0.000036  -0.000050
    19  H    0.000002   0.000030   0.000092   0.000222
    20  C    0.000010   0.000384   0.001163   0.001679
    21  C    0.000001  -0.003340  -0.000520  -0.001393
    22  H    0.000001  -0.000182   0.000142   0.000097
    23  C    0.000001   0.001547  -0.000534   0.000785
    24  H   -0.000001   0.000040  -0.000040  -0.000059
    25  O    0.000001  -0.000544   0.000130   0.000232
    26  C    0.000097   0.005977   0.003534   0.006565
    27  H    0.000000  -0.000081   0.000058   0.000070
    28  N   -0.000205  -0.000614  -0.003047  -0.003615
    29  C   -0.000138  -0.000163  -0.005092  -0.009419
    30  O    0.000016  -0.001404   0.000475   0.000318
    31  H   -0.000001  -0.000029  -0.000058  -0.000143
    32  H    0.000000  -0.000135   0.000038   0.000010
    33  Cl  -0.000120  -0.003779   0.001544  -0.001099
    34  H    0.000011   0.000037  -0.000026  -0.000003
    35  H    0.000081   0.000391  -0.000260  -0.000052
    36  O    0.000423  -0.000022   0.000098   0.000067
    37  H   -0.000389  -0.000005  -0.000048  -0.000051
    38  H   -0.000005   0.000916  -0.000463   0.000040
    39  H   -0.000048  -0.000463  -0.002955  -0.000811
    40  H   -0.000051   0.000040  -0.000811  -0.004577
 Mulliken charges and spin densities:
               1          2
     1  C   -0.983059   0.004553
     2  C    0.460438   0.002885
     3  C   -0.759777   0.000660
     4  H    0.151884  -0.000069
     5  H    0.170642   0.000137
     6  H    0.171751  -0.000002
     7  C   -0.620234  -0.000012
     8  H    0.140485  -0.000284
     9  H    0.175574   0.000016
    10  H    0.193230   0.000023
    11  C    0.389865  -0.005863
    12  O   -0.303253   0.008274
    13  N    0.163763   0.062046
    14  H    0.328763  -0.004043
    15  H    0.318185  -0.002571
    16  Cu   0.331482   0.824469
    17  H    0.234906   0.000505
    18  H    0.160280  -0.000034
    19  H    0.166661  -0.000076
    20  C   -0.639695   0.000480
    21  C    0.132786   0.003241
    22  H    0.155117  -0.000046
    23  C   -0.631996  -0.000803
    24  H    0.177237   0.000009
    25  O   -0.169750   0.000158
    26  C   -0.704477   0.004604
    27  H    0.176075   0.000095
    28  N    0.161204   0.060981
    29  C    0.309973  -0.008550
    30  O   -0.288343   0.009379
    31  H    0.368064  -0.000118
    32  H    0.190211   0.000078
    33  Cl  -0.723240   0.045354
    34  H    0.209049  -0.000151
    35  H    0.257870   0.000840
    36  O   -0.172626   0.000161
    37  H    0.371949  -0.000072
    38  H    0.275142   0.000311
    39  H    0.323244  -0.003970
    40  H    0.330619  -0.002594
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.725189   0.005393
     2  C    0.669487   0.002735
     3  C   -0.265499   0.000726
     7  C   -0.110945  -0.000257
    11  C    0.389865  -0.005863
    12  O   -0.303253   0.008274
    13  N    0.810711   0.055432
    16  Cu   0.331482   0.824469
    20  C   -0.136679   0.000465
    21  C    0.367691   0.003746
    23  C   -0.109431  -0.000762
    25  O    0.198314   0.000040
    26  C   -0.429335   0.004915
    28  N    0.815068   0.054416
    29  C    0.309973  -0.008550
    30  O   -0.288343   0.009379
    33  Cl  -0.723240   0.045354
    36  O    0.199323   0.000089
 APT charges:
               1
     1  C    0.218363
     2  C    0.191771
     3  C    0.045564
     4  H   -0.023370
     5  H   -0.020336
     6  H    0.012367
     7  C    0.023217
     8  H   -0.027227
     9  H   -0.005751
    10  H   -0.006275
    11  C    1.548686
    12  O   -1.178478
    13  N   -0.692778
    14  H    0.262726
    15  H    0.234326
    16  Cu   1.894619
    17  H   -0.029904
    18  H   -0.020890
    19  H   -0.015335
    20  C    0.048802
    21  C    0.179256
    22  H   -0.021512
    23  C    0.020897
    24  H   -0.018319
    25  O   -0.959662
    26  C    0.213024
    27  H   -0.012573
    28  N   -0.696452
    29  C    1.569827
    30  O   -1.190931
    31  H    0.422959
    32  H   -0.003963
    33  Cl  -0.971603
    34  H   -0.057123
    35  H    0.044450
    36  O   -0.948120
    37  H    0.418319
    38  H    0.041851
    39  H    0.269592
    40  H    0.239987
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.262813
     2  C    0.134648
     3  C    0.014224
     7  C   -0.016037
    11  C    1.548686
    12  O   -1.178478
    13  N   -0.195726
    16  Cu   1.894619
    20  C    0.000003
    21  C    0.149352
    23  C   -0.022897
    25  O   -0.536703
    26  C    0.254875
    28  N   -0.186872
    29  C    1.569827
    30  O   -1.190931
    33  Cl  -0.971603
    36  O   -0.529801
 Electronic spatial extent (au):  <R**2>=           7459.6214
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.6284    Y=             -0.7927    Z=             -8.0869  Tot=              8.1499
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -64.2736   YY=            -96.9152   ZZ=           -133.2077
   XY=              0.5419   XZ=              0.7657   YZ=             -0.4689
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             33.8586   YY=              1.2170   ZZ=            -35.0756
   XY=              0.5419   XZ=              0.7657   YZ=             -0.4689
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             21.5728  YYY=            -13.7730  ZZZ=            -53.3818  XYY=              1.5978
  XXY=             -7.3308  XXZ=            -24.9909  XZZ=              2.4179  YZZ=             -3.2273
  YYZ=             -5.4937  XYZ=             -0.3551
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6917.4970 YYYY=           -816.5502 ZZZZ=          -1072.7940 XXXY=             -9.5898
 XXXZ=             12.3208 YYYX=           -287.7641 YYYZ=            -15.2722 ZZZX=              4.0442
 ZZZY=              0.1544 XXYY=          -1194.2120 XXZZ=          -1394.7240 YYZZ=           -346.3173
 XXYZ=             -6.0915 YYXZ=             13.7417 ZZXY=             -4.1068
 N-N= 2.128362622355D+03 E-N=-1.113087837550D+04  KE= 2.900574555375D+03
  Exact polarizability: 246.208   3.924 207.158  -1.822   1.297 201.509
 Approx polarizability: 205.408   1.250 185.999  -0.601  -0.090 182.121
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00208      -2.34370      -0.83629      -0.78177
     2  C(13)              0.00170       1.90930       0.68129       0.63687
     3  C(13)              0.00047       0.52937       0.18889       0.17658
     4  H(1)               0.00000       0.00247       0.00088       0.00082
     5  H(1)               0.00004       0.16403       0.05853       0.05472
     6  H(1)               0.00000      -0.01474      -0.00526      -0.00492
     7  C(13)             -0.00007      -0.07496      -0.02675      -0.02500
     8  H(1)              -0.00001      -0.03477      -0.01241      -0.01160
     9  H(1)               0.00000      -0.01061      -0.00379      -0.00354
    10  H(1)               0.00001       0.04139       0.01477       0.01381
    11  C(13)             -0.00097      -1.09419      -0.39044      -0.36498
    12  O(17)              0.01897     -11.50214      -4.10425      -3.83670
    13  N(14)              0.05658      18.28277       6.52375       6.09847
    14  H(1)              -0.00140      -6.27669      -2.23968      -2.09368
    15  H(1)              -0.00091      -4.07381      -1.45364      -1.35888
    16  Cu(63)            -0.08452    -100.25429     -35.77322     -33.44123
    17  H(1)               0.00015       0.68299       0.24371       0.22782
    18  H(1)               0.00000      -0.00897      -0.00320      -0.00299
    19  H(1)               0.00001       0.02756       0.00983       0.00919
    20  C(13)              0.00027       0.30101       0.10741       0.10041
    21  C(13)              0.00124       1.39811       0.49888       0.46636
    22  H(1)              -0.00001      -0.04250      -0.01517      -0.01418
    23  C(13)             -0.00004      -0.04071      -0.01452      -0.01358
    24  H(1)               0.00001       0.03007       0.01073       0.01003
    25  O(17)             -0.00058       0.34978       0.12481       0.11668
    26  C(13)             -0.00208      -2.34059      -0.83518      -0.78074
    27  H(1)               0.00000      -0.02193      -0.00782      -0.00731
    28  N(14)              0.05431      17.54819       6.26163       5.85345
    29  C(13)             -0.00101      -1.13499      -0.40499      -0.37859
    30  O(17)              0.01961     -11.88791      -4.24190      -3.96538
    31  H(1)               0.00002       0.09392       0.03351       0.03133
    32  H(1)               0.00000       0.01428       0.00509       0.00476
    33  Cl(35)             0.03366      14.75698       5.26566       4.92240
    34  H(1)               0.00012       0.54254       0.19359       0.18097
    35  H(1)               0.00004       0.17774       0.06342       0.05929
    36  O(17)             -0.00050       0.30176       0.10768       0.10066
    37  H(1)               0.00001       0.04618       0.01648       0.01540
    38  H(1)               0.00003       0.13630       0.04864       0.04547
    39  H(1)              -0.00140      -6.24842      -2.22959      -2.08425
    40  H(1)              -0.00079      -3.53017      -1.25965      -1.17754
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.010263     -0.004358     -0.005905
     2   Atom        0.005510     -0.002692     -0.002818
     3   Atom        0.002274     -0.001259     -0.001014
     4   Atom        0.001456     -0.000903     -0.000553
     5   Atom        0.001182     -0.000575     -0.000607
     6   Atom        0.001499     -0.000664     -0.000835
     7   Atom        0.002040     -0.001385     -0.000655
     8   Atom        0.001668     -0.001713      0.000046
     9   Atom        0.001678     -0.001098     -0.000580
    10   Atom        0.001158     -0.000747     -0.000411
    11   Atom        0.007297      0.000200     -0.007497
    12   Atom        0.013198      0.023418     -0.036617
    13   Atom        0.091344     -0.018581     -0.072763
    14   Atom        0.000254      0.007582     -0.007836
    15   Atom        0.003263     -0.005389      0.002127
    16   Atom        2.424045     -0.447792     -1.976253
    17   Atom        0.002367     -0.001142     -0.001224
    18   Atom        0.001407     -0.000610     -0.000797
    19   Atom        0.001469      0.000108     -0.001577
    20   Atom        0.002105     -0.000815     -0.001290
    21   Atom        0.005668     -0.002829     -0.002839
    22   Atom        0.001646     -0.001473     -0.000173
    23   Atom        0.002171     -0.001346     -0.000826
    24   Atom        0.001885     -0.001335     -0.000549
    25   Atom        0.006018     -0.002117     -0.003901
    26   Atom        0.010146     -0.004315     -0.005832
    27   Atom        0.001130     -0.000402     -0.000729
    28   Atom        0.089612     -0.018794     -0.070818
    29   Atom        0.007431      0.000927     -0.008358
    30   Atom        0.012626      0.025041     -0.037667
    31   Atom        0.000970      0.000802     -0.001772
    32   Atom        0.001217     -0.000768     -0.000449
    33   Atom       -0.187174     -0.186752      0.373925
    34   Atom        0.002750     -0.000704     -0.002046
    35   Atom        0.005455     -0.003977     -0.001478
    36   Atom        0.004992     -0.002074     -0.002918
    37   Atom        0.000976      0.000790     -0.001766
    38   Atom        0.005245     -0.004020     -0.001225
    39   Atom        0.000217      0.008147     -0.008365
    40   Atom        0.003637     -0.005882      0.002245
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000893     -0.001424     -0.000182
     2   Atom        0.000370      0.001433     -0.000112
     3   Atom       -0.000138     -0.000737      0.000088
     4   Atom        0.000145     -0.000750     -0.000036
     5   Atom        0.000223     -0.000052      0.000023
     6   Atom       -0.000400     -0.000174      0.000039
     7   Atom        0.000275      0.001481      0.000138
     8   Atom        0.000758      0.002548      0.000453
     9   Atom       -0.000417      0.001313     -0.000240
    10   Atom        0.000345      0.000841      0.000146
    11   Atom       -0.005037     -0.001756     -0.002485
    12   Atom       -0.060380      0.002932     -0.000038
    13   Atom        0.100683      0.030009      0.017614
    14   Atom        0.012571     -0.002234     -0.008981
    15   Atom        0.011792      0.007520      0.008751
    16   Atom        2.903301     -0.055506      0.007078
    17   Atom       -0.000206      0.000240     -0.000135
    18   Atom        0.001172      0.000837      0.000398
    19   Atom        0.002142     -0.000073     -0.000093
    20   Atom        0.001359      0.000415      0.000057
    21   Atom        0.000607     -0.001018      0.000014
    22   Atom        0.000974     -0.002237     -0.000590
    23   Atom        0.000273     -0.001559     -0.000136
    24   Atom       -0.000500     -0.001722      0.000311
    25   Atom       -0.002127      0.004551      0.000050
    26   Atom       -0.000785      0.001917      0.000051
    27   Atom        0.000750     -0.000008     -0.000012
    28   Atom        0.096101     -0.026599     -0.015180
    29   Atom       -0.004787      0.002418      0.001651
    30   Atom       -0.063074      0.003647     -0.006869
    31   Atom       -0.002419      0.000208     -0.000177
    32   Atom        0.000220     -0.000801     -0.000091
    33   Atom       -0.001043     -0.016547      0.019479
    34   Atom        0.002015      0.000053      0.000045
    35   Atom        0.000131     -0.004721      0.000391
    36   Atom       -0.002680     -0.004496     -0.000029
    37   Atom       -0.002405      0.000001     -0.000027
    38   Atom        0.000400      0.004904     -0.000210
    39   Atom        0.012517      0.002062      0.008460
    40   Atom        0.011399     -0.007894     -0.007870
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0061    -0.815    -0.291    -0.272  0.0942  0.1538  0.9836
     1 C(13)  Bbb    -0.0044    -0.586    -0.209    -0.196  0.0447  0.9863 -0.1585
              Bcc     0.0104     1.401     0.500     0.467  0.9945 -0.0589 -0.0860
 
              Baa    -0.0031    -0.420    -0.150    -0.140 -0.1673  0.3759  0.9114
     2 C(13)  Bbb    -0.0026    -0.354    -0.126    -0.118  0.0243  0.9258 -0.3773
              Bcc     0.0058     0.774     0.276     0.258  0.9856  0.0409  0.1640
 
              Baa    -0.0013    -0.173    -0.062    -0.058 -0.0530  0.9034 -0.4255
     3 C(13)  Bbb    -0.0011    -0.154    -0.055    -0.051  0.2070  0.4268  0.8804
              Bcc     0.0024     0.327     0.117     0.109  0.9769 -0.0414 -0.2096
 
              Baa    -0.0009    -0.487    -0.174    -0.162 -0.0858  0.9931 -0.0795
     4 H(1)   Bbb    -0.0008    -0.427    -0.152    -0.142  0.3078  0.1023  0.9459
              Bcc     0.0017     0.914     0.326     0.305  0.9476  0.0567 -0.3144
 
              Baa    -0.0006    -0.339    -0.121    -0.113  0.1023 -0.6624  0.7421
     5 H(1)   Bbb    -0.0006    -0.307    -0.110    -0.103 -0.0738  0.7389  0.6698
              Bcc     0.0012     0.646     0.231     0.216  0.9920  0.1233 -0.0266
 
              Baa    -0.0008    -0.453    -0.162    -0.151  0.0604 -0.0798  0.9950
     6 H(1)   Bbb    -0.0007    -0.392    -0.140    -0.131  0.1811  0.9811  0.0677
              Bcc     0.0016     0.845     0.301     0.282  0.9816 -0.1761 -0.0737
 
              Baa    -0.0014    -0.189    -0.068    -0.063 -0.0095  0.9869 -0.1613
     7 C(13)  Bbb    -0.0013    -0.176    -0.063    -0.059 -0.4102  0.1433  0.9006
              Bcc     0.0027     0.365     0.130     0.122  0.9119  0.0747  0.4035
 
              Baa    -0.0019    -1.025    -0.366    -0.342 -0.4658  0.7761  0.4250
     8 H(1)   Bbb    -0.0018    -0.936    -0.334    -0.312 -0.3821 -0.6096  0.6945
              Bcc     0.0037     1.961     0.700     0.654  0.7981  0.1611  0.5806
 
              Baa    -0.0012    -0.650    -0.232    -0.217 -0.2450  0.6272  0.7393
     9 H(1)   Bbb    -0.0011    -0.603    -0.215    -0.201  0.3620  0.7666 -0.5303
              Bcc     0.0023     1.253     0.447     0.418  0.8994 -0.1377  0.4149
 
              Baa    -0.0008    -0.431    -0.154    -0.144 -0.1934  0.9798  0.0501
    10 H(1)   Bbb    -0.0008    -0.414    -0.148    -0.138 -0.3776 -0.1215  0.9180
              Bcc     0.0016     0.845     0.302     0.282  0.9056  0.1587  0.3934
 
              Baa    -0.0089    -1.195    -0.426    -0.399  0.2116  0.3645  0.9068
    11 C(13)  Bbb    -0.0010    -0.136    -0.049    -0.045  0.4035  0.8125 -0.4208
              Bcc     0.0099     1.331     0.475     0.444  0.8902 -0.4550 -0.0248
 
              Baa    -0.0430     3.112     1.110     1.038  0.7016  0.6376 -0.3183
    12 O(17)  Bbb    -0.0359     2.600     0.928     0.867  0.2232  0.2276  0.9478
              Bcc     0.0789    -5.712    -2.038    -1.905 -0.6768  0.7360 -0.0174
 
              Baa    -0.0784    -3.024    -1.079    -1.009 -0.5173  0.7484  0.4151
    13 N(14)  Bbb    -0.0780    -3.007    -1.073    -1.003  0.0970 -0.4306  0.8973
              Bcc     0.1564     6.031     2.152     2.012  0.8503  0.5044  0.1501
 
              Baa    -0.0133    -7.120    -2.540    -2.375 -0.3870  0.5501  0.7400
    14 H(1)   Bbb    -0.0064    -3.389    -1.209    -1.131  0.7460 -0.2850  0.6019
              Bcc     0.0197    10.509     3.750     3.505  0.5420  0.7850 -0.3001
 
              Baa    -0.0143    -7.647    -2.729    -2.551 -0.4683  0.8508 -0.2384
    15 H(1)   Bbb    -0.0047    -2.495    -0.890    -0.832 -0.5967 -0.1056  0.7955
              Bcc     0.0190    10.142     3.619     3.383  0.6516  0.5148  0.5571
 
              Baa    -2.2553  -319.313  -113.939  -106.511 -0.5241  0.8423 -0.1256
    16 Cu(63) Bbb    -1.9721  -279.211   -99.630   -93.135 -0.0604  0.1104  0.9921
              Bcc     4.2274   598.524   213.568   199.646  0.8495  0.5275 -0.0070
 
              Baa    -0.0013    -0.708    -0.252    -0.236 -0.0210  0.5770  0.8165
    17 H(1)   Bbb    -0.0011    -0.571    -0.204    -0.190  0.0888  0.8145 -0.5733
              Bcc     0.0024     1.278     0.456     0.426  0.9958 -0.0605  0.0684
 
              Baa    -0.0011    -0.613    -0.219    -0.205 -0.3652  0.9158 -0.1669
    18 H(1)   Bbb    -0.0011    -0.576    -0.205    -0.192 -0.3350  0.0380  0.9414
              Bcc     0.0022     1.189     0.424     0.397  0.8685  0.3998  0.2929
 
              Baa    -0.0016    -0.847    -0.302    -0.283 -0.1215  0.2065  0.9709
    19 H(1)   Bbb    -0.0015    -0.774    -0.276    -0.258 -0.5783  0.7803 -0.2383
              Bcc     0.0030     1.622     0.579     0.541  0.8067  0.5904 -0.0246
 
              Baa    -0.0014    -0.193    -0.069    -0.064 -0.3328  0.6632  0.6704
    20 C(13)  Bbb    -0.0012    -0.167    -0.059    -0.056  0.1751 -0.6552  0.7349
              Bcc     0.0027     0.360     0.128     0.120  0.9266  0.3619  0.1019
 
              Baa    -0.0030    -0.404    -0.144    -0.135  0.1353 -0.5159  0.8459
    21 C(13)  Bbb    -0.0028    -0.378    -0.135    -0.126  0.0013  0.8538  0.5206
              Bcc     0.0058     0.782     0.279     0.261  0.9908  0.0693 -0.1162
 
              Baa    -0.0018    -0.944    -0.337    -0.315 -0.4437  0.8404 -0.3112
    22 H(1)   Bbb    -0.0016    -0.879    -0.314    -0.293  0.3847  0.4922  0.7809
              Bcc     0.0034     1.823     0.650     0.608  0.8094  0.2267 -0.5417
 
              Baa    -0.0015    -0.200    -0.071    -0.067  0.3784  0.1436  0.9144
    23 C(13)  Bbb    -0.0014    -0.183    -0.065    -0.061 -0.1221  0.9870 -0.1045
              Bcc     0.0029     0.383     0.137     0.128  0.9175  0.0721 -0.3910
 
              Baa    -0.0015    -0.788    -0.281    -0.263  0.2879 -0.6090  0.7390
    24 H(1)   Bbb    -0.0014    -0.737    -0.263    -0.246  0.3806  0.7809  0.4953
              Bcc     0.0029     1.525     0.544     0.509  0.8788 -0.1387 -0.4567
 
              Baa    -0.0059     0.424     0.151     0.142 -0.3836 -0.2296  0.8945
    25 O(17)  Bbb    -0.0023     0.166     0.059     0.056  0.0892  0.9549  0.2833
              Bcc     0.0082    -0.591    -0.211    -0.197  0.9192 -0.1884  0.3459
 
              Baa    -0.0061    -0.815    -0.291    -0.272 -0.1209 -0.0827  0.9892
    26 C(13)  Bbb    -0.0043    -0.583    -0.208    -0.194  0.0422  0.9952  0.0884
              Bcc     0.0104     1.397     0.499     0.466  0.9918 -0.0525  0.1168
 
              Baa    -0.0007    -0.390    -0.139    -0.130 -0.1162  0.2983  0.9474
    27 H(1)   Bbb    -0.0007    -0.376    -0.134    -0.125 -0.3596  0.8765 -0.3200
              Bcc     0.0014     0.766     0.273     0.256  0.9258  0.3779 -0.0055
 
              Baa    -0.0753    -2.904    -1.036    -0.969  0.4064 -0.4826  0.7759
    28 N(14)  Bbb    -0.0747    -2.880    -1.028    -0.961 -0.3212  0.7195  0.6158
              Bcc     0.1500     5.785     2.064     1.930  0.8554  0.4994 -0.1374
 
              Baa    -0.0093    -1.251    -0.446    -0.417 -0.2077 -0.2493  0.9459
    29 C(13)  Bbb    -0.0007    -0.100    -0.036    -0.033  0.4082  0.8566  0.3155
              Bcc     0.0101     1.351     0.482     0.451  0.8889 -0.4517  0.0762
 
              Baa    -0.0451     3.261     1.164     1.088  0.7038  0.6591  0.2649
    30 O(17)  Bbb    -0.0376     2.722     0.971     0.908 -0.2372 -0.1333  0.9623
              Bcc     0.0827    -5.983    -2.135    -1.996 -0.6696  0.7401 -0.0625
 
              Baa    -0.0018    -0.954    -0.340    -0.318 -0.0844 -0.0107  0.9964
    31 H(1)   Bbb    -0.0015    -0.818    -0.292    -0.273  0.6905  0.7203  0.0662
              Bcc     0.0033     1.772     0.632     0.591  0.7184 -0.6936  0.0534
 
              Baa    -0.0008    -0.423    -0.151    -0.141 -0.0598  0.9908  0.1217
    32 H(1)   Bbb    -0.0008    -0.412    -0.147    -0.137  0.3806 -0.0901  0.9203
              Bcc     0.0016     0.835     0.298     0.278  0.9228  0.1013 -0.3717
 
              Baa    -0.1880    -9.841    -3.511    -3.283  0.7880  0.6157  0.0019
    33 Cl(35) Bbb    -0.1871    -9.790    -3.493    -3.266 -0.6150  0.7872 -0.0455
              Bcc     0.3751    19.631     7.005     6.548 -0.0295  0.0347  0.9990
 
              Baa    -0.0020    -1.093    -0.390    -0.364  0.0087 -0.0468  0.9989
    34 H(1)   Bbb    -0.0016    -0.870    -0.310    -0.290 -0.4179  0.9073  0.0462
              Bcc     0.0037     1.962     0.700     0.655  0.9085  0.4178  0.0117
 
              Baa    -0.0043    -2.313    -0.825    -0.771 -0.2944  0.7522 -0.5895
    35 H(1)   Bbb    -0.0035    -1.874    -0.669    -0.625  0.3429  0.6590  0.6695
              Bcc     0.0078     4.186     1.494     1.396  0.8921 -0.0050 -0.4519
 
              Baa    -0.0054     0.391     0.139     0.130  0.4476  0.3678  0.8151
    36 O(17)  Bbb    -0.0022     0.162     0.058     0.054  0.0602  0.8970 -0.4378
              Bcc     0.0076    -0.553    -0.197    -0.184  0.8922 -0.2450 -0.3793
 
              Baa    -0.0018    -0.943    -0.337    -0.315  0.0500  0.0575  0.9971
    37 H(1)   Bbb    -0.0015    -0.812    -0.290    -0.271  0.6915  0.7183 -0.0761
              Bcc     0.0033     1.755     0.626     0.585  0.7206 -0.6933  0.0038
 
              Baa    -0.0043    -2.309    -0.824    -0.770 -0.3122  0.7774  0.5460
    38 H(1)   Bbb    -0.0036    -1.901    -0.678    -0.634 -0.3563 -0.6286  0.6913
              Bcc     0.0079     4.210     1.502     1.404  0.8807  0.0212  0.4733
 
              Baa    -0.0131    -7.011    -2.502    -2.339  0.3721 -0.5234  0.7665
    39 H(1)   Bbb    -0.0065    -3.475    -1.240    -1.159  0.7545 -0.3104 -0.5783
              Bcc     0.0197    10.487     3.742     3.498  0.5406  0.7935  0.2794
 
              Baa    -0.0139    -7.411    -2.645    -2.472 -0.4750  0.8599  0.1870
    40 H(1)   Bbb    -0.0047    -2.515    -0.897    -0.839  0.5722  0.1404  0.8080
              Bcc     0.0186     9.926     3.542     3.311  0.6685  0.4908 -0.5587
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jul 23 16:30:58 2021, MaxMem=  4294967296 cpu:        18.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     242
 Leave Link  701 at Fri Jul 23 16:31:17 2021, MaxMem=  4294967296 cpu:       295.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 16:31:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 16:40:38 2021, MaxMem=  4294967296 cpu:      8980.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 2.47244280D-01-3.11869980D-01-3.18164041D+00
 Polarizability= 2.46207568D+02 3.92408671D+00 2.07158361D+02
                -1.82226409D+00 1.29743746D+00 2.01508665D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000765369    0.002045457   -0.001148444
      2        6           0.000059979   -0.000831188   -0.000136310
      3        6           0.000231395    0.000331741    0.000181544
      4        1          -0.000056021   -0.000033866   -0.000042555
      5        1           0.000191508   -0.000050671   -0.000038526
      6        1          -0.000017200   -0.000056461   -0.000003941
      7        6           0.000187142    0.000145327   -0.000221279
      8        1          -0.000039510   -0.000110424   -0.000150566
      9        1          -0.000018839   -0.000041140   -0.000000140
     10        1           0.000105408    0.000039136    0.000055686
     11        6          -0.003729629    0.000367913    0.001359115
     12        8           0.007270597   -0.004179692    0.001441002
     13        7           0.006461734   -0.001309095   -0.006123413
     14        1           0.001674942   -0.000448721    0.000073980
     15        1          -0.003054322   -0.001944288    0.000959690
     16       29          -0.001429705    0.007944430    0.011098331
     17        1          -0.000484627    0.000077821    0.000230702
     18        1           0.000053188    0.000010345    0.000049638
     19        1           0.000168259    0.000073922   -0.000425328
     20        6          -0.000140077    0.000189339    0.000328646
     21        6           0.000272253    0.000056820   -0.001015074
     22        1          -0.000046098   -0.000004172   -0.000028780
     23        6          -0.000291329   -0.000384757    0.000041451
     24        1           0.000027136    0.000086547   -0.000039163
     25        8          -0.002721079    0.001617608   -0.001873703
     26        6           0.002617873   -0.001133365    0.003204276
     27        1          -0.000240640   -0.000006028    0.000007467
     28        7          -0.006133215    0.001847754   -0.000892250
     29        6           0.003690946    0.000206917    0.000664262
     30        8          -0.007207786    0.002961340   -0.003897050
     31        1           0.000097512   -0.000319764    0.000311800
     32        1          -0.000146572    0.000114660    0.000095645
     33       17           0.000739393   -0.000129488   -0.000890928
     34        1          -0.000160891    0.000055648    0.000033722
     35        1           0.000429793   -0.000154388    0.000006372
     36        8           0.002481395   -0.001690446    0.000348520
     37        1          -0.000201623    0.000373581   -0.000137817
     38        1          -0.000344380   -0.000254228   -0.000116094
     39        1          -0.001095110   -0.007087459   -0.001215039
     40        1           0.001563571    0.001623338   -0.002095451
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011098331 RMS     0.002275733
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 16:40:39 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.022937978 RMS     0.004072121
 Search for a local minimum.
 Step number   1 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40721D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00061   0.00174   0.00225   0.00247   0.00279
     Eigenvalues ---    0.00326   0.00349   0.00432   0.00578   0.00677
     Eigenvalues ---    0.00875   0.01418   0.01791   0.01936   0.01947
     Eigenvalues ---    0.02772   0.02804   0.03321   0.03547   0.03676
     Eigenvalues ---    0.03846   0.03890   0.03977   0.04467   0.04537
     Eigenvalues ---    0.04587   0.04665   0.04715   0.04739   0.04788
     Eigenvalues ---    0.04814   0.04867   0.04900   0.04935   0.04952
     Eigenvalues ---    0.05005   0.05052   0.05157   0.05563   0.05889
     Eigenvalues ---    0.05913   0.06226   0.06266   0.07258   0.07877
     Eigenvalues ---    0.08324   0.08963   0.09824   0.10735   0.12584
     Eigenvalues ---    0.12634   0.12941   0.12971   0.13315   0.13453
     Eigenvalues ---    0.13593   0.14161   0.14295   0.15321   0.15354
     Eigenvalues ---    0.15585   0.15636   0.15985   0.16015   0.16440
     Eigenvalues ---    0.17004   0.18793   0.18934   0.19269   0.19324
     Eigenvalues ---    0.20789   0.20918   0.24085   0.24736   0.25620
     Eigenvalues ---    0.25731   0.27010   0.27202   0.30034   0.30407
     Eigenvalues ---    0.30636   0.31308   0.33328   0.33798   0.34843
     Eigenvalues ---    0.34859   0.34938   0.35011   0.35123   0.35173
     Eigenvalues ---    0.35272   0.35305   0.35334   0.35434   0.35658
     Eigenvalues ---    0.35927   0.36059   0.36072   0.36161   0.36204
     Eigenvalues ---    0.36529   0.37193   0.42519   0.44456   0.45328
     Eigenvalues ---    0.46947   0.47409   0.47619   0.52800   0.54837
     Eigenvalues ---    0.55133   0.55609   0.88791   0.88943
 RFO step:  Lambda=-1.75799608D-02 EMin= 6.07514064D-04
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.866
 Iteration  1 RMS(Cart)=  0.18427515 RMS(Int)=  0.00439863
 Iteration  2 RMS(Cart)=  0.01699838 RMS(Int)=  0.00065882
 Iteration  3 RMS(Cart)=  0.00005254 RMS(Int)=  0.00065855
 Iteration  4 RMS(Cart)=  0.00000007 RMS(Int)=  0.00065855
 ITry= 1 IFail=0 DXMaxC= 9.03D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91647  -0.00013   0.00000  -0.00598  -0.00598   2.91049
    R2        2.86203  -0.00420   0.00000  -0.00341  -0.00341   2.85861
    R3        2.78405  -0.00715   0.00000  -0.00483  -0.00483   2.77922
    R4        2.05247  -0.00009   0.00000   0.00099   0.00099   2.05347
    R5        2.88154  -0.00014   0.00000  -0.00018  -0.00018   2.88137
    R6        2.88281   0.00022   0.00000   0.00079   0.00079   2.88359
    R7        2.05627  -0.00002   0.00000  -0.00059  -0.00059   2.05568
    R8        2.05263  -0.00005   0.00000  -0.00070  -0.00070   2.05194
    R9        2.05124  -0.00013   0.00000  -0.00063  -0.00063   2.05061
   R10        2.04698  -0.00004   0.00000   0.00111   0.00111   2.04808
   R11        2.05365   0.00007   0.00000  -0.00002  -0.00002   2.05364
   R12        2.05302  -0.00003   0.00000  -0.00012  -0.00012   2.05290
   R13        2.04997  -0.00011   0.00000  -0.00032  -0.00032   2.04965
   R14        2.28011   0.00574   0.00000   0.02536   0.02536   2.30547
   R15        2.47347  -0.00257   0.00000  -0.02961  -0.02961   2.44386
   R16        1.90520   0.00025   0.00000  -0.00098  -0.00098   1.90422
   R17        1.90857   0.00135   0.00000   0.00066   0.00066   1.90923
   R18        3.81455  -0.00776   0.00000  -0.01115  -0.01116   3.80339
   R19        3.81419  -0.00717   0.00000  -0.00248  -0.00247   3.81172
   R20        4.49698  -0.00079   0.00000   0.15534   0.15534   4.65232
   R21        2.05085  -0.00018   0.00000   0.00122   0.00122   2.05207
   R22        2.05225   0.00004   0.00000  -0.00034  -0.00034   2.05190
   R23        2.05320   0.00023   0.00000   0.00035   0.00035   2.05355
   R24        2.88026   0.00023   0.00000  -0.00100  -0.00100   2.87926
   R25        2.05047  -0.00023   0.00000  -0.00050  -0.00050   2.04997
   R26        2.88284   0.00006   0.00000   0.00026   0.00026   2.88310
   R27        2.90733  -0.00038   0.00000  -0.00479  -0.00479   2.90254
   R28        2.05487   0.00005   0.00000  -0.00033  -0.00033   2.05454
   R29        2.05277  -0.00010   0.00000  -0.00024  -0.00024   2.05253
   R30        2.05007  -0.00017   0.00000  -0.00053  -0.00053   2.04953
   R31        2.47424  -0.00331   0.00000  -0.02930  -0.02930   2.44494
   R32        1.81425   0.00037   0.00000   0.00273   0.00273   1.81698
   R33        2.77850  -0.00603   0.00000  -0.00078  -0.00078   2.77772
   R34        2.85952  -0.00448   0.00000  -0.00594  -0.00594   2.85358
   R35        2.05471  -0.00027   0.00000  -0.00009  -0.00009   2.05462
   R36        1.91994  -0.00703   0.00000  -0.01451  -0.01451   1.90543
   R37        1.90652   0.00165   0.00000   0.00133   0.00133   1.90784
   R38        2.28073   0.00557   0.00000   0.02320   0.02320   2.30393
   R39        1.81476   0.00027   0.00000   0.00273   0.00273   1.81749
    A1        2.02085   0.00771   0.00000   0.01058   0.01077   2.03162
    A2        1.96107   0.00714   0.00000   0.02180   0.02172   1.98279
    A3        1.89736  -0.00329   0.00000   0.00513   0.00491   1.90228
    A4        1.88060  -0.01602   0.00000  -0.04355  -0.04353   1.83707
    A5        1.82962   0.00192   0.00000  -0.00360  -0.00366   1.82596
    A6        1.86387   0.00200   0.00000   0.00842   0.00804   1.87190
    A7        1.97312  -0.00026   0.00000  -0.00682  -0.00681   1.96631
    A8        1.96932  -0.00009   0.00000   0.00145   0.00144   1.97075
    A9        1.81283   0.00016   0.00000  -0.00113  -0.00112   1.81172
   A10        1.94796   0.00026   0.00000   0.00001   0.00000   1.94796
   A11        1.86605  -0.00007   0.00000   0.00587   0.00586   1.87191
   A12        1.88415   0.00000   0.00000   0.00129   0.00128   1.88543
   A13        1.94124   0.00010   0.00000   0.00162   0.00162   1.94286
   A14        1.90847  -0.00025   0.00000   0.00068   0.00068   1.90914
   A15        1.95264   0.00003   0.00000  -0.00110  -0.00110   1.95153
   A16        1.88222   0.00005   0.00000   0.00075   0.00075   1.88297
   A17        1.89086   0.00000   0.00000  -0.00047  -0.00047   1.89039
   A18        1.88628   0.00008   0.00000  -0.00150  -0.00150   1.88478
   A19        1.96696   0.00025   0.00000   0.00095   0.00095   1.96791
   A20        1.94252   0.00002   0.00000   0.00093   0.00093   1.94345
   A21        1.91629  -0.00014   0.00000  -0.00164  -0.00164   1.91465
   A22        1.88666  -0.00009   0.00000   0.00079   0.00079   1.88745
   A23        1.86936  -0.00008   0.00000  -0.00078  -0.00078   1.86858
   A24        1.87851   0.00003   0.00000  -0.00035  -0.00035   1.87816
   A25        2.15037  -0.00983   0.00000  -0.03088  -0.03088   2.11949
   A26        1.99014   0.00535   0.00000   0.03631   0.03631   2.02645
   A27        2.14202   0.00447   0.00000  -0.00548  -0.00548   2.13653
   A28        1.89922   0.00834   0.00000   0.04237   0.04521   1.94442
   A29        1.92458   0.00432   0.00000   0.00236  -0.00021   1.92437
   A30        1.99848  -0.02294   0.00000  -0.13514  -0.13462   1.86386
   A31        1.86084  -0.00375   0.00000  -0.00071  -0.00208   1.85876
   A32        1.93157   0.00638   0.00000   0.06058   0.06093   1.99251
   A33        1.84396   0.00871   0.00000   0.03814   0.03520   1.87916
   A34        1.60093   0.00724   0.00000   0.04812   0.04884   1.64977
   A35        1.62390   0.00340   0.00000   0.02565   0.02631   1.65021
   A36        1.88804   0.00003   0.00000   0.00152   0.00152   1.88956
   A37        1.94475   0.00001   0.00000   0.00058   0.00058   1.94534
   A38        1.88475   0.00001   0.00000   0.00104   0.00104   1.88579
   A39        1.95218   0.00023   0.00000  -0.00266  -0.00266   1.94952
   A40        1.87467  -0.00021   0.00000   0.00015   0.00015   1.87482
   A41        1.91682  -0.00008   0.00000  -0.00051  -0.00051   1.91631
   A42        1.88272   0.00000   0.00000   0.00303   0.00302   1.88574
   A43        1.88514   0.00020   0.00000   0.00147   0.00146   1.88660
   A44        1.84122  -0.00018   0.00000  -0.00088  -0.00087   1.84035
   A45        1.94564   0.00012   0.00000   0.00169   0.00168   1.94732
   A46        1.93357   0.00020   0.00000  -0.00421  -0.00421   1.92936
   A47        1.96982  -0.00033   0.00000  -0.00086  -0.00086   1.96896
   A48        1.95831   0.00002   0.00000  -0.00170  -0.00170   1.95661
   A49        1.95771   0.00005   0.00000   0.00106   0.00106   1.95877
   A50        1.91429  -0.00015   0.00000  -0.00078  -0.00078   1.91351
   A51        1.88795  -0.00002   0.00000   0.00078   0.00078   1.88873
   A52        1.86490   0.00004   0.00000   0.00096   0.00096   1.86586
   A53        1.87658   0.00006   0.00000  -0.00027  -0.00027   1.87632
   A54        1.91978   0.00046   0.00000   0.01467   0.01467   1.93445
   A55        2.00446   0.00655   0.00000   0.01774   0.01761   2.02207
   A56        1.97802   0.00872   0.00000   0.00992   0.01000   1.98802
   A57        1.88788  -0.00334   0.00000   0.00794   0.00772   1.89560
   A58        1.89527  -0.01673   0.00000  -0.04558  -0.04552   1.84975
   A59        1.86424   0.00229   0.00000   0.00640   0.00612   1.87036
   A60        1.82155   0.00210   0.00000   0.00334   0.00323   1.82478
   A61        1.97878  -0.02193   0.00000  -0.11419  -0.11385   1.86493
   A62        1.90500   0.00627   0.00000   0.05314   0.05362   1.95862
   A63        1.87290   0.00759   0.00000   0.03033   0.02842   1.90132
   A64        1.90540   0.00755   0.00000   0.03545   0.03747   1.94286
   A65        1.92624   0.00528   0.00000   0.00500   0.00293   1.92918
   A66        1.87238  -0.00397   0.00000  -0.00426  -0.00505   1.86733
   A67        1.98394   0.00506   0.00000   0.03238   0.03238   2.01632
   A68        2.14491   0.00511   0.00000  -0.00180  -0.00180   2.14311
   A69        2.15363  -0.01017   0.00000  -0.03046  -0.03046   2.12317
   A70        1.91701   0.00063   0.00000   0.01494   0.01494   1.93196
   A71        3.22483   0.01064   0.00000   0.07377   0.07515   3.29998
   A72        3.14473   0.00002   0.00000   0.00803   0.00792   3.15266
    D1       -1.35750  -0.00495   0.00000   0.00345   0.00344  -1.35405
    D2        0.87372  -0.00489   0.00000  -0.00117  -0.00117   0.87255
    D3        2.90954  -0.00484   0.00000   0.00040   0.00039   2.90993
    D4        2.75463   0.00468   0.00000   0.03614   0.03615   2.79078
    D5       -1.29734   0.00474   0.00000   0.03152   0.03154  -1.26580
    D6        0.73848   0.00479   0.00000   0.03309   0.03309   0.77158
    D7        0.69552   0.00003   0.00000   0.00928   0.00928   0.70479
    D8        2.92673   0.00009   0.00000   0.00466   0.00466   2.93139
    D9       -1.32064   0.00014   0.00000   0.00623   0.00622  -1.31441
   D10       -2.34772  -0.00025   0.00000  -0.03147  -0.03151  -2.37923
   D11        0.83189  -0.00009   0.00000  -0.02987  -0.02991   0.80198
   D12       -0.13557   0.00172   0.00000  -0.03076  -0.03084  -0.16641
   D13        3.04405   0.00188   0.00000  -0.02916  -0.02924   3.01481
   D14        1.84515  -0.00197   0.00000  -0.04151  -0.04139   1.80376
   D15       -1.25842  -0.00181   0.00000  -0.03991  -0.03979  -1.29821
   D16       -1.34565  -0.00175   0.00000  -0.04010  -0.04002  -1.38567
   D17        0.68962   0.00104   0.00000  -0.01488  -0.01537   0.67425
   D18        2.76610  -0.00007   0.00000  -0.05515  -0.05508   2.71102
   D19        2.69087  -0.00457   0.00000  -0.03595  -0.03572   2.65515
   D20       -1.55705  -0.00179   0.00000  -0.01073  -0.01106  -1.56811
   D21        0.51943  -0.00289   0.00000  -0.05100  -0.05077   0.46866
   D22        0.73319  -0.00040   0.00000  -0.01591  -0.01566   0.71753
   D23        2.76845   0.00239   0.00000   0.00931   0.00900   2.77745
   D24       -1.43826   0.00128   0.00000  -0.03096  -0.03071  -1.46897
   D25       -0.90417  -0.00008   0.00000  -0.00026  -0.00026  -0.90442
   D26       -2.98104  -0.00004   0.00000  -0.00263  -0.00262  -2.98366
   D27        1.21310   0.00000   0.00000  -0.00050  -0.00049   1.21260
   D28        3.13670   0.00003   0.00000   0.00349   0.00349   3.14019
   D29        1.05982   0.00007   0.00000   0.00112   0.00112   1.06094
   D30       -1.02922   0.00012   0.00000   0.00325   0.00325  -1.02597
   D31        1.07998  -0.00006   0.00000  -0.00165  -0.00165   1.07833
   D32       -0.99689  -0.00003   0.00000  -0.00401  -0.00402  -1.00091
   D33       -3.08594   0.00002   0.00000  -0.00188  -0.00189  -3.08783
   D34        0.92578   0.00015   0.00000   0.00454   0.00454   0.93033
   D35       -1.19709   0.00007   0.00000   0.00215   0.00216  -1.19494
   D36        3.00800   0.00012   0.00000   0.00306   0.00306   3.01106
   D37       -3.11306  -0.00006   0.00000  -0.00359  -0.00359  -3.11665
   D38        1.04725  -0.00013   0.00000  -0.00598  -0.00598   1.04127
   D39       -1.03084  -0.00009   0.00000  -0.00507  -0.00508  -1.03592
   D40       -1.06725   0.00000   0.00000   0.00434   0.00434  -1.06291
   D41        3.09306  -0.00008   0.00000   0.00195   0.00195   3.09501
   D42        1.01497  -0.00003   0.00000   0.00286   0.00285   1.01782
   D43        3.09706  -0.00033   0.00000  -0.00810  -0.00810   3.08896
   D44       -0.00672   0.00018   0.00000  -0.00587  -0.00587  -0.01259
   D45        1.21545   0.00106   0.00000   0.04242   0.04510   1.26055
   D46       -0.93872   0.00215   0.00000   0.03955   0.04224  -0.89648
   D47       -2.94644  -0.00131   0.00000  -0.00989  -0.00965  -2.95609
   D48        2.50234   0.00476   0.00000   0.10096   0.09748   2.59982
   D49        0.34514   0.00237   0.00000   0.07082   0.06903   0.41416
   D50       -1.66898   0.00111   0.00000   0.04409   0.04251  -1.62647
   D51        0.31691   0.00260   0.00000   0.07415   0.07325   0.39016
   D52       -1.84030   0.00021   0.00000   0.04401   0.04480  -1.79550
   D53        2.42878  -0.00105   0.00000   0.01728   0.01828   2.44705
   D54       -1.68041   0.00080   0.00000   0.03503   0.03396  -1.64645
   D55        2.44557  -0.00158   0.00000   0.00490   0.00551   2.45108
   D56        0.43145  -0.00284   0.00000  -0.02184  -0.02101   0.41044
   D57        1.25128   0.00117   0.00000   0.03776   0.04010   1.29139
   D58       -0.87669   0.00182   0.00000   0.03116   0.03387  -0.84282
   D59       -2.90036  -0.00083   0.00000  -0.00753  -0.00694  -2.90730
   D60       -1.05219   0.00017   0.00000   0.00049   0.00049  -1.05170
   D61       -3.11906  -0.00014   0.00000  -0.00416  -0.00417  -3.12323
   D62        0.95493   0.00006   0.00000  -0.00108  -0.00108   0.95385
   D63        3.11519  -0.00003   0.00000  -0.00001   0.00000   3.11519
   D64        1.04833  -0.00034   0.00000  -0.00466  -0.00467   1.04366
   D65       -1.16087  -0.00015   0.00000  -0.00158  -0.00158  -1.16244
   D66        1.03543   0.00014   0.00000   0.00183   0.00183   1.03726
   D67       -1.03143  -0.00017   0.00000  -0.00283  -0.00283  -1.03426
   D68        3.04256   0.00003   0.00000   0.00026   0.00026   3.04282
   D69       -3.09734  -0.00016   0.00000  -0.00207  -0.00207  -3.09941
   D70        1.05642  -0.00018   0.00000  -0.00262  -0.00262   1.05380
   D71       -1.02759  -0.00019   0.00000  -0.00245  -0.00245  -1.03004
   D72       -1.03192   0.00003   0.00000   0.00352   0.00353  -1.02840
   D73        3.12183   0.00001   0.00000   0.00297   0.00297   3.12481
   D74        1.03782   0.00000   0.00000   0.00315   0.00315   1.04097
   D75        1.15729   0.00013   0.00000  -0.00143  -0.00143   1.15586
   D76       -0.97214   0.00011   0.00000  -0.00199  -0.00199  -0.97412
   D77       -3.05615   0.00009   0.00000  -0.00181  -0.00181  -3.05796
   D78        3.11706   0.00489   0.00000   0.01728   0.01734   3.13440
   D79       -0.97371  -0.00521   0.00000  -0.02249  -0.02253  -0.99624
   D80        1.03711   0.00020   0.00000  -0.00777  -0.00778   1.02932
   D81        1.08414   0.00490   0.00000   0.01630   0.01636   1.10049
   D82       -3.00663  -0.00520   0.00000  -0.02347  -0.02351  -3.03014
   D83       -0.99582   0.00021   0.00000  -0.00875  -0.00876  -1.00458
   D84       -1.11159   0.00484   0.00000   0.01805   0.01811  -1.09348
   D85        1.08083  -0.00526   0.00000  -0.02171  -0.02176   1.05907
   D86        3.09164   0.00015   0.00000  -0.00699  -0.00701   3.08463
   D87        3.08868  -0.00022   0.00000  -0.00073  -0.00070   3.08799
   D88       -0.01407   0.00010   0.00000  -0.00358  -0.00362  -0.01768
   D89        2.74204  -0.00015   0.00000  -0.04549  -0.04539   2.69666
   D90       -1.41339  -0.00151   0.00000  -0.02906  -0.02908  -1.44247
   D91        0.64048   0.00130   0.00000  -0.00998  -0.01023   0.63025
   D92        0.50728  -0.00290   0.00000  -0.03415  -0.03396   0.47332
   D93        2.63503  -0.00426   0.00000  -0.01772  -0.01765   2.61738
   D94       -1.59429  -0.00146   0.00000   0.00136   0.00120  -1.59309
   D95       -1.44805   0.00130   0.00000  -0.02003  -0.01985  -1.46790
   D96        0.67970  -0.00007   0.00000  -0.00360  -0.00354   0.67616
   D97        2.73357   0.00274   0.00000   0.01548   0.01531   2.74888
   D98        0.75658   0.00003   0.00000  -0.01177  -0.01181   0.74478
   D99       -2.42407   0.00010   0.00000  -0.00816  -0.00822  -2.43229
   D100       3.00623   0.00180   0.00000  -0.01790  -0.01787   2.98836
   D101      -0.17442   0.00187   0.00000  -0.01428  -0.01428  -0.18871
   D102      -1.29335  -0.00173   0.00000  -0.02848  -0.02843  -1.32178
   D103       1.80918  -0.00166   0.00000  -0.02486  -0.02484   1.78435
         Item               Value     Threshold  Converged?
 Maximum Force            0.022938     0.000450     NO 
 RMS     Force            0.004072     0.000300     NO 
 Maximum Displacement     0.902992     0.001800     NO 
 RMS     Displacement     0.195508     0.001200     NO 
 Predicted change in Energy=-9.970334D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 16:40:39 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.837174   -0.174294    0.524329
      2          6           0       -4.197705   -0.856692    0.288963
      3          6           0       -5.375452    0.077267    0.544912
      4          1           0       -5.300020    0.549702    1.519674
      5          1           0       -6.298699   -0.492448    0.521223
      6          1           0       -5.442982    0.855502   -0.206360
      7          6           0       -4.298062   -1.525906   -1.078717
      8          1           0       -3.480028   -2.215156   -1.270428
      9          1           0       -4.315503   -0.790825   -1.878407
     10          1           0       -5.217326   -2.098379   -1.139108
     11          6           0       -2.351800    0.752945   -0.567890
     12          8           0       -1.193163    0.735007   -0.949525
     13          7           0       -1.734030   -1.121175    0.746683
     14          1           0       -1.734447   -1.471009    1.691678
     15          1           0       -1.835921   -1.924963    0.143117
     16         29           0       -0.038711   -0.172818    0.220045
     17          1           0        4.822372   -0.338825    0.286136
     18          1           0        4.602186    2.109074   -0.040213
     19          1           0        3.948357    1.843173   -1.653066
     20          6           0        4.589216    1.423628   -0.882235
     21          6           0        4.128934    0.033260   -0.462125
     22          1           0        3.490009   -0.604896   -2.447734
     23          6           0        4.134405   -0.938636   -1.638158
     24          1           0        3.823841   -1.937860   -1.346900
     25          8           0        3.218458   -1.893736    1.439964
     26          6           0        2.766571    0.106766    0.243378
     27          1           0        5.593789    1.370998   -1.288250
     28          7           0        1.647690    0.599097   -0.572917
     29          6           0        2.308158   -1.208183    0.827343
     30          8           0        1.146413   -1.570572    0.753585
     31          1           0        2.844640   -2.691631    1.824823
     32          1           0        5.137348   -1.014045   -2.043993
     33         17           0       -0.034371    1.319109    2.178385
     34          1           0       -4.232387   -1.635152    1.048007
     35          1           0       -2.905121    0.454589    1.407897
     36          8           0       -3.222294    1.588136   -1.033880
     37          1           0       -2.820697    2.168289   -1.687450
     38          1           0        2.854899    0.770208    1.100217
     39          1           0        1.629584    1.606870   -0.600352
     40          1           0        1.737503    0.279592   -1.526391
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.540166   0.000000
     3  C    2.550796   1.524754   0.000000
     4  H    2.753270   2.169722   1.085838   0.000000
     5  H    3.476117   2.144946   1.085137   1.755089   0.000000
     6  H    2.895621   2.174320   1.083799   1.758734   1.754593
     7  C    2.555545   1.525932   2.523312   3.473284   2.762317
     8  H    2.792764   2.189106   3.484723   4.329143   3.758011
     9  H    2.887682   2.171568   2.783802   3.783285   3.127351
    10  H    3.483425   2.149605   2.755787   3.753437   2.550506
    11  C    1.512713   2.594705   3.292011   3.618181   4.279624
    12  O    2.387854   3.618651   4.489711   4.795577   5.453095
    13  N    1.470697   2.519753   3.838870   4.013182   4.613278
    14  H    2.064020   2.900455   4.119362   4.101972   4.812478
    15  H    2.052479   2.596247   4.086397   4.474244   4.702282
    16  Cu   2.814957   4.215408   5.352465   5.467399   6.275374
    17  H    7.665014   9.034931  10.209588  10.235913  11.124616
    18  H    7.802342   9.292051  10.199209  10.144879  11.221070
    19  H    7.406392   8.798811   9.740788   9.862648  10.732419
    20  C    7.725480   9.153226  10.155985  10.214201  11.143955
    21  C    7.038666   8.407679   9.557688   9.648804  10.487081
    22  H    7.003701   8.164182   9.381774   9.712777  10.229671
    23  C    7.339174   8.552460   9.809956  10.059594  10.663568
    24  H    7.140083   8.257734   9.605554   9.881804  10.394466
    25  O    6.361254   7.576262   8.862351   8.862349   9.663539
    26  C    5.617819   7.030752   8.147658   8.178938   9.089301
    27  H    8.760964  10.164819  11.196359  11.279807  12.172834
    28  N    4.681462   6.085294   7.130664   7.256174   8.095289
    29  C    5.256918   6.537557   7.795512   7.839251   8.641989
    30  O    4.227424   5.411571   6.730055   6.829272   7.526357
    31  H    6.349116   7.437775   8.767832   8.771251   9.494021
    32  H    8.419885   9.623444  10.881744  11.139286  11.731819
    33  Cl   3.580762   5.063337   5.721674   5.362178   6.728278
    34  H    2.086855   1.087819   2.119452   2.477074   2.419281
    35  H    1.086648   2.154587   2.643794   2.399392   3.633103
    36  O    2.383798   2.945934   3.067800   3.451946   4.026343
    37  H    3.221790   3.866894   3.985296   4.364918   4.904514
    38  H    5.798571   7.283142   8.278116   8.168677   9.258396
    39  H    4.938560   6.388843   7.260981   7.323355   8.277846
    40  H    5.033800   6.309782   7.411165   7.673214   8.328825
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.782616   0.000000
     8  H    3.796626   1.086738   0.000000
     9  H    2.603333   1.086348   1.759652   0.000000
    10  H    3.105858   1.084628   1.746163   1.752012   0.000000
    11  C    3.113941   3.040073   3.252089   2.820782   4.082594
    12  O    4.315991   3.843022   3.746491   3.597220   4.925232
    13  N    4.309509   3.173351   2.883408   3.696516   4.079765
    14  H    4.771628   3.774947   3.517795   4.457579   4.531820
    15  H    4.567714   2.777456   2.187558   3.394283   3.620507
    16  Cu   5.517736   4.653999   4.270283   4.803789   5.689740
    17  H   10.346325   9.298080   8.652939   9.401612  10.291884
    18  H   10.124448   9.669849   9.248490   9.555812  10.739322
    19  H    9.553308   8.926589   8.473332   8.676411   9.990482
    20  C   10.070976   9.366006   8.860256   9.229852  10.422993
    21  C    9.610571   8.592174   7.975276   8.601947   9.610139
    22  H    9.324959   7.960937   7.249855   7.828456   8.930883
    23  C    9.848620   8.471385   7.729445   8.454615   9.436574
    24  H    9.745651   8.136765   7.309531   8.236936   9.044979
    25  O    9.235217   7.935814   7.233205   8.305936   8.823602
    26  C    8.255885   7.370387   6.833955   7.447377   8.397413
    27  H   11.101645  10.309446   9.756791  10.159519  11.355132
    28  N    7.104768   6.334307   5.890673   6.260660   7.397661
    29  C    8.087491   6.883034   6.238408   7.167158   7.828939
    30  O    7.087133   5.744706   5.090784   6.112931   6.660184
    31  H    9.240808   7.797926   7.057552   8.282187   8.610002
    32  H   10.900252   9.498459   8.735001   9.456936  10.450544
    33  Cl   5.929166   6.073046   6.021453   6.263983   7.039035
    34  H    3.040121   2.130541   2.505512   3.046916   2.442981
    35  H    3.034352   3.470720   3.825112   3.786823   4.283827
    36  O    2.480523   3.294927   3.819347   2.750961   4.193044
    37  H    3.285333   4.024952   4.452327   3.320732   4.924323
    38  H    8.400550   7.822068   7.393487   7.919829   8.854614
    39  H    7.123270   6.721615   6.415997   6.536545   7.803801
    40  H    7.323491   6.315717   5.788948   6.156995   7.360325
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.220003   0.000000
    13  N    2.371090   2.571978   0.000000
    14  H    3.229976   3.483598   1.007671   0.000000
    15  H    2.818307   2.946599   1.010321   1.616915   0.000000
    16  Cu   2.613094   1.877445   2.012669   2.593555   2.511154
    17  H    7.306850   6.234310   6.618956   6.800681   6.846105
    18  H    7.104607   6.025029   7.155512   7.481268   7.599756
    19  H    6.485228   5.306433   6.843659   7.380066   7.133232
    20  C    6.980425   5.823627   7.008055   7.415704   7.317567
    21  C    6.521430   5.390243   6.096579   6.425024   6.307174
    22  H    6.285243   5.096280   6.145033   6.721594   6.067999
    23  C    6.788062   5.626569   6.337138   6.768652   6.307977
    24  H    6.781285   5.698461   5.994997   6.351808   5.852625
    25  O    6.485690   5.664128   5.060102   4.977281   5.218193
    26  C    5.222397   4.182965   4.692182   4.984588   5.031989
    27  H    8.002080   6.825095   8.003050   8.405951   8.253045
    28  N    4.002451   2.868928   4.017052   4.566463   4.361093
    29  C    5.244798   4.380924   4.043929   4.142319   4.260907
    30  O    4.402559   3.699986   2.915298   3.031384   3.064732
    31  H    6.677811   5.978521   4.959127   4.740852   5.032253
    32  H    7.835080   6.658259   7.417223   7.834898   7.364761
    33  Cl   3.637725   3.386413   3.300545   3.303317   4.232246
    34  H    3.442490   4.341045   2.568415   2.584755   2.577958
    35  H    2.073382   2.926922   2.071639   2.271329   2.899159
    36  O    1.293233   2.202798   3.567310   4.358983   3.955909
    37  H    1.864532   2.290786   4.233961   5.083595   4.590803
    38  H    5.467412   4.537564   4.976001   5.141496   5.493977
    39  H    4.072059   2.974889   4.535486   5.103278   5.003630
    40  H    4.226723   3.021421   4.379561   5.047278   4.518482
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.864365   0.000000
    18  H    5.178097   2.479354   0.000000
    19  H    4.844530   3.047215   1.760536   0.000000
    20  C    5.018104   2.127367   1.085821   1.086691   0.000000
    21  C    4.228130   1.085908   2.170480   2.174105   1.523639
    22  H    4.444727   3.052872   3.794566   2.614312   2.788181
    23  C    4.631878   2.129783   3.472864   2.788064   2.521619
    24  H    4.526588   2.494149   4.323301   3.795452   3.478694
    25  O    3.880581   2.514280   4.486437   4.905514   4.275101
    26  C    2.819277   2.103971   2.731143   2.829881   2.514590
    27  H    6.031863   2.448932   1.756596   1.750281   1.084797
    28  N    2.017074   3.419981   3.360484   2.829755   3.070522
    29  C    2.636017   2.714767   4.125460   4.260687   3.879731
    30  O    1.908639   3.904917   5.110017   5.029564   4.847064
    31  H    4.151318   3.437249   5.441884   5.820511   5.225616
    32  H    5.711840   2.446351   3.749054   3.119330   2.755427
    33  Cl   2.461902   5.469671   5.200373   5.551286   5.545798
    34  H    4.517838   9.178756   9.656766   9.290808   9.534288
    35  H    3.165587   7.848694   7.822659   7.633336   7.896127
    36  O    3.848180   8.376889   7.904507   7.201852   7.814714
    37  H    4.105943   8.282340   7.603689   6.776945   7.490641
    38  H    3.168119   2.400756   2.479144   3.150789   2.713840
    39  H    2.573626   3.842588   3.066321   2.557489   2.978667
    40  H    2.531729   3.630992   3.709735   2.710850   3.139430
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.181310   0.000000
    23  C    1.525669   1.087218   0.000000
    24  H    2.182023   1.760702   1.086153   0.000000
    25  O    2.856610   4.104759   3.350523   2.852200   0.000000
    26  C    1.535959   2.876093   2.550297   2.797731   2.374453
    27  H    2.148913   3.110378   2.754387   3.752958   4.872764
    28  N    2.547355   2.891138   3.111771   3.430865   3.568364
    29  C    2.553259   3.533675   3.080021   2.749010   1.293806
    30  O    3.598007   4.083309   3.879159   3.422799   2.206563
    31  H    3.782139   4.798511   4.090076   3.403944   0.961506
    32  H    2.148501   1.744745   1.084566   1.750622   4.073568
    33  Cl   5.094978   6.125686   6.086223   6.158026   4.631256
    34  H    8.658856   8.539147   8.814977   8.410114   7.465627
    35  H    7.290571   7.542287   7.795797   7.654518   6.558497
    36  O    7.535589   7.201625   7.801972   7.885344   7.728301
    37  H    7.372730   6.934955   7.617668   7.818333   7.921626
    38  H    2.146431   3.857750   3.472172   3.776355   2.710018
    39  H    2.956705   3.430148   3.718975   4.235234   4.352201
    40  H    2.629122   2.168518   2.691043   3.049937   3.964322
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.455043   0.000000
    28  N    1.469906   4.084021   0.000000
    29  C    1.510050   4.682230   2.379750   0.000000
    30  O    2.387192   5.709735   2.591978   1.219187   0.000000
    31  H    3.215290   5.809819   4.243906   1.866386   2.299630
    32  H    3.479780   2.543209   4.116310   4.035664   4.905480
    33  Cl   3.613766   6.610328   3.304150   3.701346   3.431408
    34  H    7.257212  10.537967   6.495734   6.558180   5.387239
    35  H    5.800447   8.963285   4.967152   5.502739   4.576498
    36  O    6.300187   8.822424   4.990735   6.470661   5.679619
    37  H    6.260635   8.461596   4.865288   6.635503   5.972914
    38  H    1.087258   3.683373   2.070268   2.070608   2.918618
    39  H    2.062749   4.030354   1.008309   3.228514   3.487512
    40  H    2.054491   4.014824   1.009586   2.842391   2.995127
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.799849   0.000000
    33  Cl   4.949721   7.072395   0.000000
    34  H    7.197492   9.886262   5.256306   0.000000
    35  H    6.567517   8.874331   3.095522   2.501634   0.000000
    36  O    7.955896   8.813359   4.533639   3.967887   2.710683
    37  H    8.249299   8.578162   4.840393   4.893031   3.539078
    38  H    3.536875   4.275417   3.132350   7.484524   5.776860
    39  H    5.082809   4.610608   3.251605   6.898587   5.091598
    40  H    4.613519   3.674283   4.236213   6.777415   5.494965
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961775   0.000000
    38  H    6.492739   6.475964   0.000000
    39  H    4.871244   4.615406   2.256842   0.000000
    40  H    5.153101   4.936629   2.896264   1.621993   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.54D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.770781   -0.274132    0.205157
      2          6           0       -4.120745   -0.705240   -0.398045
      3          6           0       -5.310947   -0.065775    0.308623
      4          1           0       -5.258699   -0.214531    1.382953
      5          1           0       -6.228841   -0.522550   -0.046833
      6          1           0       -5.369976    0.998909    0.114756
      7          6           0       -4.188523   -0.501820   -1.908838
      8          1           0       -3.361229   -0.971956   -2.433772
      9          1           0       -4.196162    0.553656   -2.165869
     10          1           0       -5.101685   -0.940524   -2.296255
     11          6           0       -2.271508    1.101501   -0.177809
     12          8           0       -1.105437    1.293689   -0.480710
     13          7           0       -1.664525   -1.189653   -0.112599
     14          1           0       -1.680775   -2.005372    0.478788
     15          1           0       -1.747855   -1.522484   -1.062877
     16         29           0        0.033050   -0.115595    0.011803
     17          1           0        4.893070   -0.310626    0.076715
     18          1           0        4.659316    1.907232    1.160073
     19          1           0        4.039738    2.584514   -0.342225
     20          6           0        4.668635    1.804868    0.079129
     21          6           0        4.211548    0.417236   -0.353334
     22          1           0        3.617302    0.991891   -2.371936
     23          6           0        4.248265    0.262071   -1.870648
     24          1           0        3.940203   -0.729348   -2.189890
     25          8           0        3.279443   -2.237787    0.138855
     26          6           0        2.834933    0.092253    0.245403
     27          1           0        5.681445    1.982387   -0.266543
     28          7           0        1.728426    0.959670   -0.183377
     29          6           0        2.375853   -1.323663   -0.008915
     30          8           0        1.218807   -1.579224   -0.295881
     31          1           0        2.904638   -3.113496    0.007900
     32          1           0        5.259628    0.420554   -2.228853
     33         17           0       -0.013606    0.037547    2.468495
     34          1           0       -4.164056   -1.774000   -0.199989
     35          1           0       -2.861358   -0.241542    1.287533
     36          8           0       -3.139430    2.058470   -0.119742
     37          1           0       -2.729749    2.902212   -0.332517
     38          1           0        2.900841    0.167774    1.328030
     39          1           0        1.702601    1.813058    0.353044
     40          1           0        1.839709    1.223093   -1.151617
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6832933      0.1722426      0.1701986
 Leave Link  202 at Fri Jul 23 16:40:39 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2191.4056403425 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2719
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.92D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     187
 GePol: Fraction of low-weight points (<1% of avg)   =       6.88%
 GePol: Cavity surface area                          =    365.848 Ang**2
 GePol: Cavity volume                                =    398.001 Ang**3
 Leave Link  301 at Fri Jul 23 16:40:39 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.35D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 23 16:40:40 2021, MaxMem=  4294967296 cpu:        14.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 16:40:40 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999831    0.009547    0.000664    0.015716 Ang=   2.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75487022282    
 Leave Link  401 at Fri Jul 23 16:40:46 2021, MaxMem=  4294967296 cpu:        85.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22178883.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2713.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.14D-15 for   2020   1455.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2696.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.08D-10 for   2516   2514.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.77D-15 for    961.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.17D-15 for   2175    434.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for   2540.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.21D-16 for   2707    671.
 E= -2904.98622670466    
 DIIS: error= 5.73D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.98622670466     IErMin= 1 ErrMin= 5.73D-03
 ErrMax= 5.73D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-01 BMatP= 3.22D-01
 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.73D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.457 Goal=   None    Shift=    0.000
 Gap=     0.457 Goal=   None    Shift=    0.000
 GapD=    0.457 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.54D-03 MaxDP=8.70D-01              OVMax= 7.86D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.44D-03    CP:  1.04D+00
 E= -2905.08079821526     Delta-E=       -0.094571510601 Rises=F Damp=F
 DIIS: error= 3.11D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.08079821526     IErMin= 2 ErrMin= 3.11D-03
 ErrMax= 3.11D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-02 BMatP= 3.22D-01
 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.11D-02
 Coeff-Com:  0.698D-01 0.930D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.677D-01 0.932D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=8.71D-04 MaxDP=1.64D-01 DE=-9.46D-02 OVMax= 2.94D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.03D-04    CP:  1.06D+00  1.05D+00
 E= -2905.08322251456     Delta-E=       -0.002424299293 Rises=F Damp=F
 DIIS: error= 4.62D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.08322251456     IErMin= 2 ErrMin= 3.11D-03
 ErrMax= 4.62D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-02 BMatP= 3.67D-02
 IDIUse=3 WtCom= 1.28D-01 WtEn= 8.72D-01
 Coeff-Com: -0.553D-01 0.583D+00 0.473D+00
 Coeff-En:   0.000D+00 0.322D+00 0.678D+00
 Coeff:     -0.710D-02 0.356D+00 0.651D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.315 Goal=   None    Shift=    0.000
 RMSDP=4.76D-04 MaxDP=8.65D-02 DE=-2.42D-03 OVMax= 2.57D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.43D-04    CP:  1.05D+00  1.07D+00  7.91D-01
 E= -2905.08677871201     Delta-E=       -0.003556197456 Rises=F Damp=F
 DIIS: error= 3.21D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.08677871201     IErMin= 2 ErrMin= 3.11D-03
 ErrMax= 3.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-02 BMatP= 3.67D-02
 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-02
 Coeff-Com: -0.217D-01 0.917D-01 0.421D+00 0.509D+00
 Coeff-En:   0.000D+00 0.000D+00 0.238D+00 0.762D+00
 Coeff:     -0.210D-01 0.887D-01 0.415D+00 0.517D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.99D-04 MaxDP=2.92D-02 DE=-3.56D-03 OVMax= 1.64D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.35D-04    CP:  1.05D+00  1.07D+00  9.03D-01  7.36D-01
 E= -2905.08932709673     Delta-E=       -0.002548384718 Rises=F Damp=F
 DIIS: error= 1.41D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.08932709673     IErMin= 5 ErrMin= 1.41D-03
 ErrMax= 1.41D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-04 BMatP= 2.65D-02
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02
 Coeff-Com: -0.194D-02-0.466D-01 0.121D+00 0.256D+00 0.672D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.191D-02-0.460D-01 0.119D+00 0.252D+00 0.677D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.00D-05 MaxDP=7.33D-03 DE=-2.55D-03 OVMax= 1.60D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.13D-05    CP:  1.05D+00  1.07D+00  9.36D-01  8.21D-01  1.21D+00
 E= -2905.09018003883     Delta-E=       -0.000852942100 Rises=F Damp=F
 DIIS: error= 1.35D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09018003883     IErMin= 6 ErrMin= 1.35D-03
 ErrMax= 1.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-04 BMatP= 9.00D-04
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.35D-02
 Coeff-Com:  0.725D-02-0.301D-01-0.143D+00-0.172D+00 0.112D+00 0.122D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.715D-02-0.296D-01-0.141D+00-0.169D+00 0.111D+00 0.122D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.05D-04 MaxDP=1.17D-02 DE=-8.53D-04 OVMax= 2.54D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.33D-05    CP:  1.05D+00  1.07D+00  9.34D-01  9.42D-01  1.54D+00
                    CP:  2.01D+00
 E= -2905.09146486290     Delta-E=       -0.001284824064 Rises=F Damp=F
 DIIS: error= 1.17D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09146486290     IErMin= 7 ErrMin= 1.17D-03
 ErrMax= 1.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-04 BMatP= 5.62D-04
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
 Coeff-Com:  0.212D-02 0.939D-01-0.214D+00-0.483D+00-0.903D+00 0.338D+00
 Coeff-Com:  0.217D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.210D-02 0.928D-01-0.212D+00-0.477D+00-0.893D+00 0.334D+00
 Coeff:      0.215D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=2.27D-04 MaxDP=2.34D-02 DE=-1.28D-03 OVMax= 6.08D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.10D-04    CP:  1.05D+00  1.07D+00  9.46D-01  1.12D+00  2.36D+00
                    CP:  3.00D+00  2.57D+00
 E= -2905.09378576183     Delta-E=       -0.002320898939 Rises=F Damp=F
 DIIS: error= 6.90D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09378576183     IErMin= 8 ErrMin= 6.90D-04
 ErrMax= 6.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 4.22D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.90D-03
 Coeff-Com: -0.331D-02 0.707D-01-0.302D-01-0.157D+00-0.433D+00-0.466D+00
 Coeff-Com:  0.111D+01 0.908D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.328D-02 0.702D-01-0.300D-01-0.156D+00-0.430D+00-0.463D+00
 Coeff:      0.110D+01 0.908D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.309 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=9.17D-03 DE=-2.32D-03 OVMax= 2.65D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.74D-05    CP:  1.05D+00  1.07D+00  9.38D-01  1.14D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00  1.52D+00
 E= -2905.09443766982     Delta-E=       -0.000651907982 Rises=F Damp=F
 DIIS: error= 4.32D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09443766982     IErMin= 9 ErrMin= 4.32D-04
 ErrMax= 4.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 2.09D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03
 Coeff-Com: -0.325D-04-0.151D-01 0.154D-01 0.799D-01 0.118D+00 0.165D+00
 Coeff-Com: -0.474D+00-0.318D+00 0.143D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.323D-04-0.151D-01 0.153D-01 0.796D-01 0.118D+00 0.164D+00
 Coeff:     -0.472D+00-0.316D+00 0.143D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.08D-05 MaxDP=8.24D-03 DE=-6.52D-04 OVMax= 9.00D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.74D-05    CP:  1.05D+00  1.07D+00  9.45D-01  1.18D+00  2.67D+00
                    CP:  3.00D+00  3.00D+00  1.79D+00  1.67D+00
 E= -2905.09463835760     Delta-E=       -0.000200687786 Rises=F Damp=F
 DIIS: error= 3.15D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09463835760     IErMin=10 ErrMin= 3.15D-04
 ErrMax= 3.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 1.09D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03
 Coeff-Com:  0.366D-03-0.134D-01 0.112D-01 0.548D-01-0.272D-01-0.429D-01
 Coeff-Com: -0.160D+00-0.432D+00 0.426D+00 0.118D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.365D-03-0.133D-01 0.112D-01 0.546D-01-0.272D-01-0.428D-01
 Coeff:     -0.159D+00-0.431D+00 0.425D+00 0.118D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=1.03D-02 DE=-2.01D-04 OVMax= 2.86D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.80D-05    CP:  1.05D+00  1.08D+00  9.43D-01  1.29D+00  2.92D+00
                    CP:  3.00D+00  3.00D+00  2.50D+00  2.57D+00  1.20D+00
 E= -2905.09485768032     Delta-E=       -0.000219322718 Rises=F Damp=F
 DIIS: error= 2.49D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09485768032     IErMin=11 ErrMin= 2.49D-04
 ErrMax= 2.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 4.40D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03
 Coeff-Com:  0.783D-03-0.151D-02-0.178D-01-0.354D-01-0.420D-01 0.373D-01
 Coeff-Com:  0.116D+00-0.206D+00-0.303D+00 0.648D+00 0.803D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.781D-03-0.151D-02-0.177D-01-0.354D-01-0.419D-01 0.372D-01
 Coeff:      0.116D+00-0.205D+00-0.302D+00 0.646D+00 0.804D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=2.25D-05 MaxDP=2.57D-03 DE=-2.19D-04 OVMax= 2.79D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.31D-06    CP:  1.05D+00  1.08D+00  9.45D-01  1.31D+00  2.94D+00
                    CP:  3.00D+00  3.00D+00  2.54D+00  2.80D+00  1.50D+00
                    CP:  9.87D-01
 E= -2905.09487263555     Delta-E=       -0.000014955234 Rises=F Damp=F
 DIIS: error= 7.63D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09487263555     IErMin=12 ErrMin= 7.63D-05
 ErrMax= 7.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-06 BMatP= 2.72D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-03 0.537D-02-0.127D-01-0.339D-01-0.433D-01 0.230D-01
 Coeff-Com:  0.136D+00 0.326D-01-0.283D+00 0.418D-01 0.760D-01 0.106D+01
 Coeff:      0.181D-03 0.537D-02-0.127D-01-0.339D-01-0.433D-01 0.230D-01
 Coeff:      0.136D+00 0.326D-01-0.283D+00 0.418D-01 0.760D-01 0.106D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=1.29D-03 DE=-1.50D-05 OVMax= 1.41D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.83D-06    CP:  1.04D+00  1.08D+00  9.47D-01  1.32D+00  2.93D+00
                    CP:  3.00D+00  3.00D+00  2.58D+00  2.87D+00  1.63D+00
                    CP:  1.02D+00  1.24D+00
 E= -2905.09487506562     Delta-E=       -0.000002430067 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09487506562     IErMin=13 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 2.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-03 0.249D-02 0.225D-03-0.176D-02-0.153D-01-0.115D-01
 Coeff-Com:  0.298D-01 0.460D-01-0.405D-01-0.592D-01-0.824D-01 0.227D+00
 Coeff-Com:  0.906D+00
 Coeff:     -0.143D-03 0.249D-02 0.225D-03-0.176D-02-0.153D-01-0.115D-01
 Coeff:      0.298D-01 0.460D-01-0.405D-01-0.592D-01-0.824D-01 0.227D+00
 Coeff:      0.906D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.40D-06 MaxDP=5.81D-04 DE=-2.43D-06 OVMax= 8.15D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.71D-06    CP:  1.04D+00  1.08D+00  9.47D-01  1.33D+00  2.93D+00
                    CP:  3.00D+00  3.00D+00  2.60D+00  2.88D+00  1.65D+00
                    CP:  1.06D+00  1.25D+00  1.12D+00
 E= -2905.09487537559     Delta-E=       -0.000000309969 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09487537559     IErMin=14 ErrMin= 1.89D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-08 BMatP= 3.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.268D-04-0.477D-03 0.140D-02 0.366D-02 0.395D-02-0.254D-02
 Coeff-Com: -0.129D-01-0.272D-02 0.283D-01-0.631D-02-0.908D-02-0.136D+00
 Coeff-Com:  0.505D-01 0.108D+01
 Coeff:     -0.268D-04-0.477D-03 0.140D-02 0.366D-02 0.395D-02-0.254D-02
 Coeff:     -0.129D-01-0.272D-02 0.283D-01-0.631D-02-0.908D-02-0.136D+00
 Coeff:      0.505D-01 0.108D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.43D-04 DE=-3.10D-07 OVMax= 1.83D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.43D-07    CP:  1.04D+00  1.08D+00  9.47D-01  1.33D+00  2.93D+00
                    CP:  3.00D+00  3.00D+00  2.60D+00  2.89D+00  1.66D+00
                    CP:  1.07D+00  1.30D+00  1.19D+00  1.15D+00
 E= -2905.09487550112     Delta-E=       -0.000000125526 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09487550112     IErMin=15 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-08 BMatP= 7.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.494D-04-0.121D-02 0.352D-03 0.176D-02 0.858D-02 0.501D-02
 Coeff-Com: -0.173D-01-0.202D-01 0.257D-01 0.185D-01 0.320D-01-0.132D+00
 Coeff-Com: -0.362D+00 0.435D+00 0.101D+01
 Coeff:      0.494D-04-0.121D-02 0.352D-03 0.176D-02 0.858D-02 0.501D-02
 Coeff:     -0.173D-01-0.202D-01 0.257D-01 0.185D-01 0.320D-01-0.132D+00
 Coeff:     -0.362D+00 0.435D+00 0.101D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.23D-07 MaxDP=1.05D-04 DE=-1.26D-07 OVMax= 1.73D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.49D-07    CP:  1.04D+00  1.08D+00  9.47D-01  1.33D+00  2.93D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00  2.89D+00  1.66D+00
                    CP:  1.07D+00  1.30D+00  1.27D+00  1.30D+00  1.39D+00
 E= -2905.09487560733     Delta-E=       -0.000000106216 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09487560733     IErMin=16 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-08 BMatP= 5.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-04 0.484D-04-0.812D-03-0.219D-02 0.136D-03 0.277D-02
 Coeff-Com:  0.368D-02-0.416D-02-0.133D-01 0.999D-02 0.245D-01 0.901D-01
 Coeff-Com: -0.158D+00-0.783D+00 0.235D+00 0.160D+01
 Coeff:      0.283D-04 0.484D-04-0.812D-03-0.219D-02 0.136D-03 0.277D-02
 Coeff:      0.368D-02-0.416D-02-0.133D-01 0.999D-02 0.245D-01 0.901D-01
 Coeff:     -0.158D+00-0.783D+00 0.235D+00 0.160D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=1.28D-04 DE=-1.06D-07 OVMax= 2.87D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.31D-07    CP:  1.04D+00  1.08D+00  9.47D-01  1.33D+00  2.93D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00  2.89D+00  1.66D+00
                    CP:  1.08D+00  1.28D+00  1.30D+00  1.54D+00  2.15D+00
                    CP:  1.81D+00
 E= -2905.09487573528     Delta-E=       -0.000000127950 Rises=F Damp=F
 DIIS: error= 8.62D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09487573528     IErMin=17 ErrMin= 8.62D-06
 ErrMax= 8.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 3.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-04 0.117D-02-0.901D-03-0.301D-02-0.751D-02-0.138D-02
 Coeff-Com:  0.166D-01 0.150D-01-0.308D-01-0.117D-01-0.170D-01 0.181D+00
 Coeff-Com:  0.237D+00-0.888D+00-0.828D+00 0.957D+00 0.138D+01
 Coeff:     -0.284D-04 0.117D-02-0.901D-03-0.301D-02-0.751D-02-0.138D-02
 Coeff:      0.166D-01 0.150D-01-0.308D-01-0.117D-01-0.170D-01 0.181D+00
 Coeff:      0.237D+00-0.888D+00-0.828D+00 0.957D+00 0.138D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.65D-06 MaxDP=2.93D-04 DE=-1.28D-07 OVMax= 3.67D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.60D-07    CP:  1.04D+00  1.08D+00  9.47D-01  1.33D+00  2.93D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00  2.90D+00  1.67D+00
                    CP:  1.09D+00  1.31D+00  1.35D+00  1.60D+00  3.00D+00
                    CP:  3.00D+00  1.75D+00
 E= -2905.09487581711     Delta-E=       -0.000000081831 Rises=F Damp=F
 DIIS: error= 2.41D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09487581711     IErMin=18 ErrMin= 2.41D-06
 ErrMax= 2.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 1.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.667D-05 0.197D-03-0.149D-03-0.278D-03-0.124D-02 0.708D-03
 Coeff-Com:  0.173D-02 0.317D-02-0.347D-02-0.535D-02-0.137D-01 0.108D-01
 Coeff-Com:  0.841D-01 0.273D-01-0.222D+00-0.203D+00 0.290D+00 0.103D+01
 Coeff:     -0.667D-05 0.197D-03-0.149D-03-0.278D-03-0.124D-02 0.708D-03
 Coeff:      0.173D-02 0.317D-02-0.347D-02-0.535D-02-0.137D-01 0.108D-01
 Coeff:      0.841D-01 0.273D-01-0.222D+00-0.203D+00 0.290D+00 0.103D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.66D-07 MaxDP=1.31D-04 DE=-8.18D-08 OVMax= 1.03D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.19D-07    CP:  1.04D+00  1.08D+00  9.47D-01  1.33D+00  2.93D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00  2.90D+00  1.68D+00
                    CP:  1.09D+00  1.33D+00  1.39D+00  1.53D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00  1.53D+00
 E= -2905.09487582457     Delta-E=       -0.000000007461 Rises=F Damp=F
 DIIS: error= 5.76D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09487582457     IErMin=19 ErrMin= 5.76D-07
 ErrMax= 5.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-10 BMatP= 3.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-05-0.141D-03 0.145D-03 0.459D-03 0.910D-03-0.383D-04
 Coeff-Com: -0.229D-02-0.175D-02 0.457D-02 0.150D-02 0.387D-03-0.328D-01
 Coeff-Com: -0.174D-01 0.195D+00 0.893D-01-0.280D+00-0.191D+00 0.377D+00
 Coeff-Com:  0.855D+00
 Coeff:      0.174D-05-0.141D-03 0.145D-03 0.459D-03 0.910D-03-0.383D-04
 Coeff:     -0.229D-02-0.175D-02 0.457D-02 0.150D-02 0.387D-03-0.328D-01
 Coeff:     -0.174D-01 0.195D+00 0.893D-01-0.280D+00-0.191D+00 0.377D+00
 Coeff:      0.855D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.11D-07 MaxDP=3.43D-05 DE=-7.46D-09 OVMax= 3.72D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.51D-08    CP:  1.04D+00  1.08D+00  9.48D-01  1.33D+00  2.93D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00  2.90D+00  1.68D+00
                    CP:  1.10D+00  1.33D+00  1.39D+00  1.55D+00  3.00D+00
                    CP:  3.00D+00  2.21D+00  1.73D+00  1.12D+00
 E= -2905.09487582536     Delta-E=       -0.000000000786 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09487582536     IErMin=20 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-11 BMatP= 7.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-05-0.663D-04 0.666D-04 0.170D-03 0.465D-03-0.748D-04
 Coeff-Com: -0.100D-02-0.910D-03 0.189D-02 0.986D-03 0.151D-02-0.105D-01
 Coeff-Com: -0.138D-01 0.530D-01 0.490D-01-0.570D-01-0.860D-01-0.150D-01
 Coeff-Com:  0.221D+00 0.856D+00
 Coeff:      0.126D-05-0.663D-04 0.666D-04 0.170D-03 0.465D-03-0.748D-04
 Coeff:     -0.100D-02-0.910D-03 0.189D-02 0.986D-03 0.151D-02-0.105D-01
 Coeff:     -0.138D-01 0.530D-01 0.490D-01-0.570D-01-0.860D-01-0.150D-01
 Coeff:      0.221D+00 0.856D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.11D-08 MaxDP=9.16D-06 DE=-7.86D-10 OVMax= 8.14D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09487582563     Delta-E=       -0.000000000275 Rises=F Damp=F
 DIIS: error= 9.46D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09487582563     IErMin=20 ErrMin= 9.46D-08
 ErrMax= 9.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 8.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-04-0.205D-04-0.599D-04-0.975D-04 0.534D-04 0.216D-03
 Coeff-Com:  0.152D-03-0.442D-03-0.153D-03-0.138D-03 0.456D-02 0.188D-02
 Coeff-Com: -0.313D-01-0.115D-01 0.498D-01 0.270D-01-0.857D-01-0.154D+00
 Coeff-Com:  0.130D+00 0.107D+01
 Coeff:      0.148D-04-0.205D-04-0.599D-04-0.975D-04 0.534D-04 0.216D-03
 Coeff:      0.152D-03-0.442D-03-0.153D-03-0.138D-03 0.456D-02 0.188D-02
 Coeff:     -0.313D-01-0.115D-01 0.498D-01 0.270D-01-0.857D-01-0.154D+00
 Coeff:      0.130D+00 0.107D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.25D-08 MaxDP=1.08D-05 DE=-2.75D-10 OVMax= 2.21D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.11D-08    CP:  1.00D+00
 E= -2905.09487582574     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 7.88D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09487582574     IErMin=20 ErrMin= 7.88D-08
 ErrMax= 7.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 1.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-05 0.109D-06-0.449D-05 0.388D-04 0.578D-05 0.247D-04
 Coeff-Com: -0.709D-04-0.925D-04-0.829D-04 0.682D-03 0.167D-03-0.457D-02
 Coeff-Com: -0.217D-02 0.616D-02 0.681D-02-0.411D-02-0.319D-01-0.708D-01
 Coeff-Com:  0.109D+00 0.991D+00
 Coeff:     -0.272D-05 0.109D-06-0.449D-05 0.388D-04 0.578D-05 0.247D-04
 Coeff:     -0.709D-04-0.925D-04-0.829D-04 0.682D-03 0.167D-03-0.457D-02
 Coeff:     -0.217D-02 0.616D-02 0.681D-02-0.411D-02-0.319D-01-0.708D-01
 Coeff:      0.109D+00 0.991D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.53D-09 MaxDP=9.00D-07 DE=-1.07D-10 OVMax= 8.80D-07

 Error on total polarization charges =  0.01681
 SCF Done:  E(UBHandHLYP) =  -2905.09487583     A.U. after   22 cycles
            NFock= 22  Conv=0.75D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.901003235520D+03 PE=-1.125745023032D+04 EE= 3.259946478635D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Fri Jul 23 16:51:42 2021, MaxMem=  4294967296 cpu:     10461.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11124749D+03


 **** Warning!!: The largest beta MO coefficient is  0.11247758D+03

 Leave Link  801 at Fri Jul 23 16:51:42 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 23 16:51:43 2021, MaxMem=  4294967296 cpu:        23.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 16:51:44 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     250
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 17:06:09 2021, MaxMem=  4294967296 cpu:     13822.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 1.68D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.38D+01 5.23D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.00D-01 5.44D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.35D-03 5.24D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.55D-05 6.25D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 2.97D-07 3.88D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 2.59D-09 2.57D-06.
     41 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.22D-11 2.16D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.41D-13 2.72D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.50D-15 4.67D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.41D-16 1.58D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      215.81 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 18:31:39 2021, MaxMem=  4294967296 cpu:     77571.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     250
 Leave Link  701 at Fri Jul 23 18:31:58 2021, MaxMem=  4294967296 cpu:       290.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 18:31:58 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 18:41:52 2021, MaxMem=  4294967296 cpu:      9508.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.22687177D-01-3.91712398D-01-3.75359039D+00
 Polarizability= 2.43635147D+02 1.12618769D+00 2.06944634D+02
                -1.16535070D+00 1.21361289D+00 1.96851166D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000264754   -0.000843070   -0.000498588
      2        6          -0.000602278    0.000200426   -0.000829812
      3        6           0.000010161    0.000084346   -0.000251365
      4        1           0.000030563   -0.000027761    0.000175209
      5        1          -0.000017932    0.000011227   -0.000041968
      6        1          -0.000031938   -0.000005574    0.000017368
      7        6           0.000178432    0.000045879    0.000081758
      8        1          -0.000047306    0.000012407    0.000033735
      9        1          -0.000021467   -0.000005264   -0.000059997
     10        1           0.000010987    0.000011740   -0.000011212
     11        6          -0.006657690    0.002236937   -0.000261284
     12        8          -0.021050703    0.017261891   -0.016140485
     13        7          -0.002835867   -0.003183101   -0.002013980
     14        1          -0.000587079    0.002098847    0.000413191
     15        1          -0.000949336   -0.000914891    0.000935708
     16       29           0.005079757   -0.000638075    0.008545015
     17        1           0.000019538    0.000076541    0.000026204
     18        1           0.000010773   -0.000000630    0.000025177
     19        1          -0.000059644    0.000033433   -0.000008214
     20        6          -0.000253857    0.000023966    0.000054773
     21        6           0.000407024   -0.001053041    0.000045455
     22        1          -0.000005337   -0.000038271   -0.000038482
     23        6          -0.000149968    0.000201982    0.000068964
     24        1           0.000064622    0.000014477   -0.000037104
     25        8          -0.000872492   -0.000402556   -0.001173075
     26        6           0.000432778    0.000279647   -0.000728011
     27        1          -0.000042127    0.000027045    0.000015449
     28        7           0.004643960    0.000109110   -0.001946130
     29        6           0.004793686   -0.000747645    0.001073138
     30        8           0.016266812   -0.015271065    0.009890104
     31        1           0.000167096   -0.000255018    0.000192884
     32        1           0.000001809    0.000041780    0.000003322
     33       17           0.000313546    0.001700198    0.002407061
     34        1           0.000161522    0.000260279    0.000167624
     35        1           0.000389165   -0.000260812    0.000246546
     36        8           0.000943426   -0.001440675   -0.000700878
     37        1          -0.000231733    0.000320828   -0.000320338
     38        1          -0.000232460   -0.000043233    0.000150647
     39        1           0.000394724   -0.001100552    0.001024779
     40        1           0.000064081    0.001178249   -0.000533188
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.021050703 RMS     0.003926096
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul 23 18:41:52 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.089754154 RMS     0.014551810
 Search for a local minimum.
 Step number   2 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14552D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.16D-03 DEPred=-9.97D-03 R=-4.17D-01
 Trust test=-4.17D-01 RLast= 3.91D-01 DXMaxT set to 1.50D-01
 ITU= -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.46274.
 Iteration  1 RMS(Cart)=  0.09400898 RMS(Int)=  0.00099093
 Iteration  2 RMS(Cart)=  0.00294954 RMS(Int)=  0.00016388
 Iteration  3 RMS(Cart)=  0.00000282 RMS(Int)=  0.00016388
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00016388
 ITry= 1 IFail=0 DXMaxC= 4.25D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91049   0.00013   0.00277   0.00000   0.00277   2.91326
    R2        2.85861   0.01520   0.00158   0.00000   0.00158   2.86019
    R3        2.77922   0.03430   0.00224   0.00000   0.00224   2.78145
    R4        2.05347   0.00003  -0.00046   0.00000  -0.00046   2.05301
    R5        2.88137   0.00004   0.00008   0.00000   0.00008   2.88145
    R6        2.88359  -0.00009  -0.00036   0.00000  -0.00036   2.88323
    R7        2.05568  -0.00008   0.00027   0.00000   0.00027   2.05595
    R8        2.05194   0.00015   0.00032   0.00000   0.00032   2.05226
    R9        2.05061   0.00001   0.00029   0.00000   0.00029   2.05090
   R10        2.04808  -0.00001  -0.00051   0.00000  -0.00051   2.04757
   R11        2.05364  -0.00005   0.00001   0.00000   0.00001   2.05364
   R12        2.05290   0.00003   0.00005   0.00000   0.00005   2.05296
   R13        2.04965  -0.00001   0.00015   0.00000   0.00015   2.04980
   R14        2.30547  -0.01519  -0.01173   0.00000  -0.01173   2.29374
   R15        2.44386  -0.00083   0.01370   0.00000   0.01370   2.45756
   R16        1.90422  -0.00034   0.00045   0.00000   0.00045   1.90467
   R17        1.90923   0.00026  -0.00030   0.00000  -0.00030   1.90893
   R18        3.80339   0.01369   0.00516   0.00000   0.00516   3.80856
   R19        3.81172   0.01175   0.00114   0.00000   0.00114   3.81286
   R20        4.65232   0.00295  -0.07188   0.00000  -0.07188   4.58044
   R21        2.05207   0.00001  -0.00056   0.00000  -0.00056   2.05151
   R22        2.05190   0.00001   0.00016   0.00000   0.00016   2.05206
   R23        2.05355   0.00006  -0.00016   0.00000  -0.00016   2.05339
   R24        2.87926  -0.00006   0.00046   0.00000   0.00046   2.87972
   R25        2.04997  -0.00004   0.00023   0.00000   0.00023   2.05020
   R26        2.88310  -0.00013  -0.00012   0.00000  -0.00012   2.88298
   R27        2.90254  -0.00003   0.00222   0.00000   0.00222   2.90476
   R28        2.05454   0.00001   0.00015   0.00000   0.00015   2.05470
   R29        2.05253  -0.00003   0.00011   0.00000   0.00011   2.05264
   R30        2.04953   0.00000   0.00025   0.00000   0.00025   2.04978
   R31        2.44494  -0.00061   0.01356   0.00000   0.01356   2.45850
   R32        1.81698   0.00022  -0.00126   0.00000  -0.00126   1.81572
   R33        2.77772   0.02670   0.00036   0.00000   0.00036   2.77808
   R34        2.85358   0.01220   0.00275   0.00000   0.00275   2.85633
   R35        2.05462   0.00007   0.00004   0.00000   0.00004   2.05466
   R36        1.90543  -0.00114   0.00671   0.00000   0.00671   1.91214
   R37        1.90784   0.00014  -0.00061   0.00000  -0.00061   1.90723
   R38        2.30393  -0.01156  -0.01074   0.00000  -0.01074   2.29319
   R39        1.81749   0.00032  -0.00126   0.00000  -0.00126   1.81623
    A1        2.03162  -0.03832  -0.00498   0.00000  -0.00503   2.02659
    A2        1.98279  -0.03108  -0.01005   0.00000  -0.01003   1.97276
    A3        1.90228   0.01616  -0.00227   0.00000  -0.00222   1.90006
    A4        1.83707   0.07085   0.02014   0.00000   0.02014   1.85721
    A5        1.82596  -0.00508   0.00169   0.00000   0.00171   1.82767
    A6        1.87190  -0.00910  -0.00372   0.00000  -0.00362   1.86828
    A7        1.96631   0.00004   0.00315   0.00000   0.00315   1.96946
    A8        1.97075  -0.00007  -0.00067   0.00000  -0.00066   1.97009
    A9        1.81172  -0.00010   0.00052   0.00000   0.00051   1.81223
   A10        1.94796   0.00003   0.00000   0.00000   0.00000   1.94796
   A11        1.87191   0.00000  -0.00271   0.00000  -0.00271   1.86920
   A12        1.88543   0.00009  -0.00059   0.00000  -0.00059   1.88484
   A13        1.94286  -0.00010  -0.00075   0.00000  -0.00075   1.94211
   A14        1.90914   0.00002  -0.00031   0.00000  -0.00031   1.90883
   A15        1.95153   0.00006   0.00051   0.00000   0.00051   1.95204
   A16        1.88297   0.00002  -0.00035   0.00000  -0.00035   1.88262
   A17        1.89039   0.00004   0.00022   0.00000   0.00022   1.89061
   A18        1.88478  -0.00004   0.00070   0.00000   0.00070   1.88547
   A19        1.96791  -0.00004  -0.00044   0.00000  -0.00044   1.96747
   A20        1.94345   0.00008  -0.00043   0.00000  -0.00043   1.94302
   A21        1.91465  -0.00001   0.00076   0.00000   0.00076   1.91541
   A22        1.88745   0.00000  -0.00036   0.00000  -0.00036   1.88708
   A23        1.86858   0.00000   0.00036   0.00000   0.00036   1.86894
   A24        1.87816  -0.00003   0.00016   0.00000   0.00016   1.87832
   A25        2.11949   0.04180   0.01429   0.00000   0.01429   2.13378
   A26        2.02645  -0.02032  -0.01680   0.00000  -0.01680   2.00965
   A27        2.13653  -0.02136   0.00254   0.00000   0.00254   2.13907
   A28        1.94442  -0.03342  -0.02092   0.00000  -0.02162   1.92280
   A29        1.92437  -0.02197   0.00010   0.00000   0.00074   1.92511
   A30        1.86386   0.08975   0.06230   0.00000   0.06221   1.92607
   A31        1.85876   0.01580   0.00096   0.00000   0.00129   1.86005
   A32        1.99251  -0.03590  -0.02820   0.00000  -0.02832   1.96418
   A33        1.87916  -0.01638  -0.01629   0.00000  -0.01555   1.86361
   A34        1.64977   0.00019  -0.02260   0.00000  -0.02280   1.62697
   A35        1.65021  -0.00069  -0.01217   0.00000  -0.01236   1.63785
   A36        1.88956   0.00001  -0.00070   0.00000  -0.00070   1.88886
   A37        1.94534  -0.00001  -0.00027   0.00000  -0.00027   1.94507
   A38        1.88579  -0.00001  -0.00048   0.00000  -0.00048   1.88531
   A39        1.94952  -0.00002   0.00123   0.00000   0.00123   1.95075
   A40        1.87482   0.00000  -0.00007   0.00000  -0.00007   1.87475
   A41        1.91631   0.00003   0.00023   0.00000   0.00023   1.91654
   A42        1.88574   0.00009  -0.00140   0.00000  -0.00140   1.88434
   A43        1.88660  -0.00006  -0.00068   0.00000  -0.00068   1.88593
   A44        1.84035   0.00012   0.00040   0.00000   0.00040   1.84075
   A45        1.94732   0.00012  -0.00078   0.00000  -0.00077   1.94654
   A46        1.92936  -0.00047   0.00195   0.00000   0.00195   1.93131
   A47        1.96896   0.00021   0.00040   0.00000   0.00040   1.96936
   A48        1.95661   0.00009   0.00079   0.00000   0.00079   1.95739
   A49        1.95877   0.00004  -0.00049   0.00000  -0.00049   1.95828
   A50        1.91351  -0.00007   0.00036   0.00000   0.00036   1.91387
   A51        1.88873  -0.00004  -0.00036   0.00000  -0.00036   1.88837
   A52        1.86586  -0.00002  -0.00045   0.00000  -0.00045   1.86542
   A53        1.87632  -0.00001   0.00012   0.00000   0.00012   1.87644
   A54        1.93445   0.00052  -0.00679   0.00000  -0.00679   1.92766
   A55        2.02207  -0.02367  -0.00815   0.00000  -0.00812   2.01395
   A56        1.98802  -0.02974  -0.00463   0.00000  -0.00464   1.98337
   A57        1.89560   0.01243  -0.00357   0.00000  -0.00352   1.89208
   A58        1.84975   0.05464   0.02107   0.00000   0.02105   1.87080
   A59        1.87036  -0.00639  -0.00283   0.00000  -0.00276   1.86760
   A60        1.82478  -0.00490  -0.00149   0.00000  -0.00147   1.82331
   A61        1.86493   0.07016   0.05268   0.00000   0.05263   1.91756
   A62        1.95862  -0.02674  -0.02481   0.00000  -0.02496   1.93366
   A63        1.90132  -0.01481  -0.01315   0.00000  -0.01267   1.88865
   A64        1.94286  -0.02475  -0.01734   0.00000  -0.01783   1.92503
   A65        1.92918  -0.01748  -0.00136   0.00000  -0.00085   1.92833
   A66        1.86733   0.01209   0.00234   0.00000   0.00253   1.86986
   A67        2.01632  -0.01558  -0.01498   0.00000  -0.01498   2.00134
   A68        2.14311  -0.01686   0.00083   0.00000   0.00083   2.14395
   A69        2.12317   0.03249   0.01410   0.00000   0.01410   2.13727
   A70        1.93196   0.00071  -0.00691   0.00000  -0.00691   1.92504
   A71        3.29998  -0.00050  -0.03477   0.00000  -0.03516   3.26482
   A72        3.15266  -0.00129  -0.00367   0.00000  -0.00365   3.14901
    D1       -1.35405   0.01986  -0.00159   0.00000  -0.00159  -1.35564
    D2        0.87255   0.01988   0.00054   0.00000   0.00054   0.87309
    D3        2.90993   0.01990  -0.00018   0.00000  -0.00018   2.90975
    D4        2.79078  -0.01995  -0.01673   0.00000  -0.01673   2.77405
    D5       -1.26580  -0.01993  -0.01459   0.00000  -0.01460  -1.28040
    D6        0.77158  -0.01992  -0.01531   0.00000  -0.01532   0.75626
    D7        0.70479   0.00030  -0.00429   0.00000  -0.00429   0.70050
    D8        2.93139   0.00032  -0.00216   0.00000  -0.00216   2.92923
    D9       -1.31441   0.00033  -0.00288   0.00000  -0.00288  -1.31729
   D10       -2.37923   0.00369   0.01458   0.00000   0.01459  -2.36464
   D11        0.80198   0.00088   0.01384   0.00000   0.01385   0.81583
   D12       -0.16641  -0.00637   0.01427   0.00000   0.01429  -0.15212
   D13        3.01481  -0.00919   0.01353   0.00000   0.01355   3.02836
   D14        1.80376   0.00967   0.01915   0.00000   0.01912   1.82289
   D15       -1.29821   0.00686   0.01841   0.00000   0.01838  -1.27982
   D16       -1.38567   0.00524   0.01852   0.00000   0.01850  -1.36717
   D17        0.67425  -0.01013   0.00711   0.00000   0.00723   0.68148
   D18        2.71102   0.00962   0.02549   0.00000   0.02547   2.73649
   D19        2.65515   0.02155   0.01653   0.00000   0.01647   2.67162
   D20       -1.56811   0.00619   0.00512   0.00000   0.00520  -1.56292
   D21        0.46866   0.02593   0.02349   0.00000   0.02344   0.49209
   D22        0.71753   0.00002   0.00725   0.00000   0.00718   0.72471
   D23        2.77745  -0.01535  -0.00417   0.00000  -0.00409   2.77336
   D24       -1.46897   0.00440   0.01421   0.00000   0.01415  -1.45482
   D25       -0.90442  -0.00002   0.00012   0.00000   0.00012  -0.90431
   D26       -2.98366   0.00001   0.00121   0.00000   0.00121  -2.98245
   D27        1.21260   0.00001   0.00023   0.00000   0.00023   1.21283
   D28        3.14019   0.00002  -0.00161   0.00000  -0.00161   3.13857
   D29        1.06094   0.00004  -0.00052   0.00000  -0.00052   1.06043
   D30       -1.02597   0.00004  -0.00150   0.00000  -0.00150  -1.02748
   D31        1.07833  -0.00011   0.00077   0.00000   0.00077   1.07909
   D32       -1.00091  -0.00009   0.00186   0.00000   0.00186  -0.99905
   D33       -3.08783  -0.00009   0.00088   0.00000   0.00088  -3.08695
   D34        0.93033  -0.00002  -0.00210   0.00000  -0.00210   0.92823
   D35       -1.19494  -0.00004  -0.00100   0.00000  -0.00100  -1.19594
   D36        3.01106  -0.00005  -0.00142   0.00000  -0.00142   3.00965
   D37       -3.11665   0.00001   0.00166   0.00000   0.00166  -3.11499
   D38        1.04127  -0.00002   0.00277   0.00000   0.00277   1.04403
   D39       -1.03592  -0.00003   0.00235   0.00000   0.00235  -1.03357
   D40       -1.06291   0.00008  -0.00201   0.00000  -0.00201  -1.06492
   D41        3.09501   0.00006  -0.00090   0.00000  -0.00090   3.09410
   D42        1.01782   0.00005  -0.00132   0.00000  -0.00132   1.01650
   D43        3.08896   0.00228   0.00375   0.00000   0.00375   3.09271
   D44       -0.01259  -0.00213   0.00272   0.00000   0.00272  -0.00987
   D45        1.26055  -0.00700  -0.02087   0.00000  -0.02154   1.23901
   D46       -0.89648  -0.00686  -0.01955   0.00000  -0.02023  -0.91671
   D47       -2.95609   0.00602   0.00447   0.00000   0.00442  -2.95168
   D48        2.59982  -0.00030  -0.04511   0.00000  -0.04426   2.55556
   D49        0.41416  -0.00391  -0.03194   0.00000  -0.03150   0.38266
   D50       -1.62647   0.00477  -0.01967   0.00000  -0.01929  -1.64576
   D51        0.39016  -0.00523  -0.03390   0.00000  -0.03367   0.35649
   D52       -1.79550  -0.00884  -0.02073   0.00000  -0.02091  -1.81641
   D53        2.44705  -0.00017  -0.00846   0.00000  -0.00870   2.43836
   D54       -1.64645   0.00563  -0.01572   0.00000  -0.01545  -1.66190
   D55        2.45108   0.00202  -0.00255   0.00000  -0.00269   2.44839
   D56        0.41044   0.01069   0.00972   0.00000   0.00953   0.41997
   D57        1.29139  -0.00652  -0.01856   0.00000  -0.01914   1.27224
   D58       -0.84282  -0.00658  -0.01567   0.00000  -0.01636  -0.85917
   D59       -2.90730   0.00433   0.00321   0.00000   0.00307  -2.90423
   D60       -1.05170   0.00004  -0.00023   0.00000  -0.00023  -1.05193
   D61       -3.12323  -0.00001   0.00193   0.00000   0.00193  -3.12130
   D62        0.95385  -0.00002   0.00050   0.00000   0.00050   0.95435
   D63        3.11519   0.00006   0.00000   0.00000   0.00000   3.11519
   D64        1.04366   0.00001   0.00216   0.00000   0.00216   1.04582
   D65       -1.16244   0.00000   0.00073   0.00000   0.00073  -1.16171
   D66        1.03726   0.00004  -0.00085   0.00000  -0.00085   1.03642
   D67       -1.03426  -0.00001   0.00131   0.00000   0.00131  -1.03295
   D68        3.04282  -0.00001  -0.00012   0.00000  -0.00012   3.04270
   D69       -3.09941   0.00002   0.00096   0.00000   0.00096  -3.09845
   D70        1.05380  -0.00002   0.00121   0.00000   0.00121   1.05501
   D71       -1.03004   0.00002   0.00113   0.00000   0.00113  -1.02890
   D72       -1.02840   0.00017  -0.00163   0.00000  -0.00163  -1.03003
   D73        3.12481   0.00013  -0.00138   0.00000  -0.00138   3.12343
   D74        1.04097   0.00016  -0.00146   0.00000  -0.00146   1.03952
   D75        1.15586  -0.00020   0.00066   0.00000   0.00066   1.15652
   D76       -0.97412  -0.00024   0.00092   0.00000   0.00092  -0.97321
   D77       -3.05796  -0.00021   0.00084   0.00000   0.00084  -3.05712
   D78        3.13440  -0.01517  -0.00802   0.00000  -0.00804   3.12636
   D79       -0.99624   0.01523   0.01043   0.00000   0.01044  -0.98580
   D80        1.02932  -0.00028   0.00360   0.00000   0.00361   1.03293
   D81        1.10049  -0.01511  -0.00757   0.00000  -0.00758   1.09291
   D82       -3.03014   0.01529   0.01088   0.00000   0.01089  -3.01925
   D83       -1.00458  -0.00023   0.00405   0.00000   0.00406  -1.00052
   D84       -1.09348  -0.01506  -0.00838   0.00000  -0.00839  -1.10188
   D85        1.05907   0.01534   0.01007   0.00000   0.01008   1.06915
   D86        3.08463  -0.00017   0.00324   0.00000   0.00325   3.08788
   D87        3.08799   0.00118   0.00032   0.00000   0.00031   3.08830
   D88       -0.01768  -0.00121   0.00167   0.00000   0.00168  -0.01600
   D89        2.69666   0.00646   0.02100   0.00000   0.02098   2.71764
   D90       -1.44247   0.00456   0.01346   0.00000   0.01346  -1.42901
   D91        0.63025  -0.00757   0.00473   0.00000   0.00479   0.63504
   D92        0.47332   0.01802   0.01571   0.00000   0.01567   0.48899
   D93        2.61738   0.01612   0.00817   0.00000   0.00815   2.62553
   D94       -1.59309   0.00399  -0.00055   0.00000  -0.00052  -1.59361
   D95       -1.46790   0.00211   0.00918   0.00000   0.00914  -1.45876
   D96        0.67616   0.00021   0.00164   0.00000   0.00162   0.67778
   D97        2.74888  -0.01192  -0.00708   0.00000  -0.00704   2.74184
   D98        0.74478   0.00118   0.00546   0.00000   0.00547   0.75025
   D99       -2.43229   0.00245   0.00380   0.00000   0.00382  -2.42847
   D100       2.98836  -0.00776   0.00827   0.00000   0.00827   2.99662
   D101      -0.18871  -0.00649   0.00661   0.00000   0.00661  -0.18210
   D102      -1.32178   0.00512   0.01315   0.00000   0.01314  -1.30863
   D103       1.78435   0.00639   0.01149   0.00000   0.01149   1.79583
         Item               Value     Threshold  Converged?
 Maximum Force            0.089754     0.000450     NO 
 RMS     Force            0.014552     0.000300     NO 
 Maximum Displacement     0.424849     0.001800     NO 
 RMS     Displacement     0.092890     0.001200     NO 
 Predicted change in Energy=-2.513830D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 18:41:52 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.889742   -0.133570    0.476237
      2          6           0       -4.246505   -0.841880    0.291542
      3          6           0       -5.433788    0.063167    0.601798
      4          1           0       -5.329026    0.530318    1.576585
      5          1           0       -6.343944   -0.527909    0.611920
      6          1           0       -5.549639    0.844629   -0.139773
      7          6           0       -4.387934   -1.505665   -1.074938
      8          1           0       -3.563574   -2.175890   -1.303489
      9          1           0       -4.452433   -0.766501   -1.868469
     10          1           0       -5.296669   -2.097290   -1.102654
     11          6           0       -2.473234    0.807939   -0.633227
     12          8           0       -1.346645    0.818760   -1.084865
     13          7           0       -1.771707   -1.071640    0.667170
     14          1           0       -1.765806   -1.417156    1.613990
     15          1           0       -1.883377   -1.876723    0.067342
     16         29           0       -0.029224   -0.199670    0.152131
     17          1           0        4.897667   -0.318595    0.309923
     18          1           0        4.610080    2.119574   -0.027282
     19          1           0        3.969731    1.830008   -1.640977
     20          6           0        4.618874    1.430545   -0.866538
     21          6           0        4.195874    0.029568   -0.441620
     22          1           0        3.584473   -0.636170   -2.427453
     23          6           0        4.234976   -0.946598   -1.613391
     24          1           0        3.952653   -1.953206   -1.318617
     25          8           0        3.370240   -1.890240    1.484774
     26          6           0        2.828499    0.065325    0.259650
     27          1           0        5.626146    1.404364   -1.268744
     28          7           0        1.707328    0.532442   -0.568579
     29          6           0        2.419466   -1.260984    0.858182
     30          8           0        1.283486   -1.682626    0.792134
     31          1           0        3.033876   -2.698824    1.880069
     32          1           0        5.241409   -0.994307   -2.015117
     33         17           0       -0.036861    1.269043    2.080327
     34          1           0       -4.235773   -1.625406    1.046283
     35          1           0       -2.937195    0.490297    1.364389
     36          8           0       -3.395800    1.632368   -1.033787
     37          1           0       -3.045518    2.223932   -1.705413
     38          1           0        2.896777    0.738072    1.111076
     39          1           0        1.687547    1.543781   -0.594403
     40          1           0        1.813772    0.212727   -1.519925
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.541630   0.000000
     3  C    2.554729   1.524798   0.000000
     4  H    2.757103   2.169357   1.086009   0.000000
     5  H    3.479286   2.144871   1.085291   1.755131   0.000000
     6  H    2.900241   2.174512   1.083528   1.758791   1.754943
     7  C    2.556046   1.525739   2.523189   3.472960   2.761788
     8  H    2.791514   2.188630   3.484421   4.328418   3.757006
     9  H    2.887950   2.171114   2.784533   3.783986   3.128430
    10  H    3.484594   2.150042   2.755273   3.752825   2.549413
    11  C    1.513549   2.592603   3.293153   3.621587   4.279869
    12  O    2.392722   3.614057   4.485587   4.798528   5.446613
    13  N    1.471880   2.513665   3.834435   4.005973   4.604785
    14  H    2.050684   2.869439   4.082888   4.060860   4.770142
    15  H    2.053911   2.589506   4.080960   4.465888   4.691751
    16  Cu   2.879579   4.268176   5.429604   5.536230   6.339940
    17  H    7.791382   9.159152  10.342625  10.339745  11.247615
    18  H    7.847135   9.344034  10.271506  10.192348  11.287533
    19  H    7.442487   8.853257   9.827408   9.925159  10.816988
    20  C    7.786450   9.224967  10.250939  10.282994  11.234089
    21  C    7.146679   8.518844   9.686084   9.749236  10.607002
    22  H    7.113331   8.292133   9.539102   9.840908  10.383785
    23  C    7.469215   8.693403   9.970541  10.189571  10.818543
    24  H    7.304173   8.429345   9.790762  10.034921  10.572528
    25  O    6.579545   7.780596   9.061256   9.030213   9.848005
    26  C    5.725796   7.133002   8.269368   8.276215   9.198355
    27  H    8.827828  10.244479  11.296896  11.352340  12.270030
    28  N    4.761120   6.170632   7.251589   7.356086   8.206151
    29  C    5.441014   6.703126   7.968231   7.985235   8.797466
    30  O    4.462644   5.615893   6.943039   7.016965   7.716446
    31  H    6.606097   7.679558   8.997994   8.969815   9.708995
    32  H    8.547709   9.765471  11.042025  11.267603  11.888619
    33  Cl   3.560808   5.037544   5.724247   5.367167   6.720458
    34  H    2.088618   1.087963   2.117566   2.474584   2.416104
    35  H    1.086404   2.154063   2.645177   2.401559   3.634405
    36  O    2.377984   2.932933   3.048102   3.430148   4.008329
    37  H    3.215848   3.850896   3.961813   4.342147   4.880807
    38  H    5.886134   7.361682   8.373361   8.241583   9.340385
    39  H    4.991127   6.456721   7.371331   7.414350   8.381644
    40  H    5.121291   6.412532   7.553224   7.791585   8.464138
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.783518   0.000000
     8  H    3.797661   1.086741   0.000000
     9  H    2.605378   1.086377   1.759447   0.000000
    10  H    3.105805   1.084707   1.746462   1.752201   0.000000
    11  C    3.115945   3.035448   3.246741   2.814589   4.078297
    12  O    4.308019   3.827856   3.732359   3.573934   4.909822
    13  N    4.312310   3.173005   2.883341   3.702549   4.075487
    14  H    4.744339   3.756823   3.509890   4.446216   4.506632
    15  H    4.570573   2.777642   2.189005   3.402942   3.614984
    16  Cu   5.625900   4.712714   4.303012   4.895805   5.737720
    17  H   10.521480   9.463053   8.811655   9.610952  10.444311
    18  H   10.240022   9.757264   9.321392   9.687546  10.820446
    19  H    9.687260   9.016523   8.538842   8.816261  10.078673
    20  C   10.211275   9.475618   8.952640   9.387198  10.527078
    21  C    9.784194   8.742985   8.112700   8.801297   9.750326
    22  H    9.531960   8.132933   7.397880   8.057376   9.097508
    23  C   10.055782   8.657775   7.900924   8.693019   9.614427
    24  H    9.975526   8.356139   7.519541   8.506238   9.252965
    25  O    9.470106   8.178587   7.478890   8.584943   9.047263
    26  C    8.423779   7.505067   6.951622   7.631041   8.517695
    27  H   11.246602  10.430130   9.862575  10.327152  11.471576
    28  N    7.276326   6.446899   5.971397   6.428035   7.500448
    29  C    8.302780   7.080785   6.427025   7.409598   8.005188
    30  O    7.344867   5.973465   5.303673   6.388965   6.860074
    31  H    9.503292   8.077063   7.344035   8.592452   8.868847
    32  H   11.106094   9.688636   8.912367   9.697627  10.634860
    33  Cl   5.958162   6.048681   5.979589   6.263682   7.009219
    34  H    3.038758   2.130040   2.505257   3.046382   2.442562
    35  H    3.035279   3.469700   3.823411   3.785084   4.283576
    36  O    2.461466   3.291394   3.821482   2.750953   4.186693
    37  H    3.259498   4.013660   4.448411   3.308880   4.909579
    38  H    8.539199   7.929692   7.487151   8.071698   8.948320
    39  H    7.285078   6.814800   6.474027   6.682813   7.892717
    40  H    7.518241   6.450739   5.887970   6.351826   7.487901
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213794   0.000000
    13  N    2.390813   2.612263   0.000000
    14  H    3.240600   3.529708   1.007911   0.000000
    15  H    2.836572   2.980150   1.010160   1.617758   0.000000
    16  Cu   2.757761   2.074358   2.015402   2.575854   2.501515
    17  H    7.515903   6.498496   6.721254   6.878176   6.961980
    18  H    7.229170   6.188148   7.168914   7.473565   7.625243
    19  H    6.600908   5.440197   6.834561   7.350870   7.135621
    20  C    7.123206   6.000780   7.032262   7.417989   7.354551
    21  C    6.717110   5.635256   6.168800   6.469944   6.391422
    22  H    6.480780   5.313689   6.201209   6.750459   6.136804
    23  C    7.002799   5.877953   6.426262   6.829847   6.412819
    24  H    7.027496   5.985064   6.122810   6.448900   5.998831
    25  O    6.775860   6.015874   5.270503   5.159407   5.441488
    26  C    5.427437   4.450529   4.756118   5.013943   5.100030
    27  H    8.146137   6.999754   8.037822   8.420932   8.303228
    28  N    4.190128   3.110512   4.025400   4.541718   4.370542
    29  C    5.517540   4.720631   4.199794   4.255836   4.418033
    30  O    4.727315   4.086276   3.118193   3.169244   3.254538
    31  H    6.995877   6.352417   5.216558   4.974979   5.304828
    32  H    8.041979   6.896016   7.508957   7.902549   7.475150
    33  Cl   3.675855   3.454958   3.238132   3.228373   4.166242
    34  H    3.442160   4.343132   2.553821   2.542910   2.560322
    35  H    2.075241   2.938806   2.069811   2.252294   2.897524
    36  O    1.300485   2.205358   3.583656   4.355135   3.976636
    37  H    1.866046   2.290361   4.255882   5.090542   4.616124
    38  H    5.646635   4.778630   5.026614   5.161164   5.547648
    39  H    4.225525   3.157931   4.516462   5.056659   4.988913
    40  H    4.418023   3.247274   4.391884   5.029048   4.533666
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.930852   0.000000
    18  H    5.189820   2.478121   0.000000
    19  H    4.829749   3.046896   1.760087   0.000000
    20  C    5.029921   2.126330   1.085905   1.086606   0.000000
    21  C    4.272767   1.085610   2.170569   2.175129   1.523884
    22  H    4.461345   3.052632   3.795631   2.617060   2.788862
    23  C    4.675294   2.129010   3.472442   2.789383   2.521105
    24  H    4.592748   2.493421   4.322880   3.796961   3.478217
    25  O    4.023719   2.486639   4.461180   4.895912   4.256215
    26  C    2.871996   2.105085   2.734283   2.833532   2.517452
    27  H    6.047728   2.447746   1.756458   1.750268   1.084920
    28  N    2.017678   3.416766   3.352306   2.819962   3.061448
    29  C    2.760612   2.707428   4.124441   4.266539   3.880255
    30  O    2.081338   3.892995   5.118046   5.047231   4.854671
    31  H    4.314408   3.406548   5.416583   5.812393   5.206511
    32  H    5.753954   2.445518   3.747843   3.119921   2.754395
    33  Cl   2.423864   5.477636   5.172957   5.496869   5.512346
    34  H    4.530704   9.255793   9.665740   9.300083   9.560465
    35  H    3.225200   7.946777   7.845550   7.650665   7.934436
    36  O    4.012057   8.625162   8.083597   7.393159   8.018959
    37  H    4.292126   8.580222   7.838060   7.026596   7.750875
    38  H    3.218760   2.400407   2.477865   3.149183   2.712212
    39  H    2.558170   3.819833   3.032222   2.526977   2.946109
    40  H    2.522395   3.625060   3.699107   2.697854   3.127074
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.181868   0.000000
    23  C    1.525606   1.087298   0.000000
    24  H    2.181667   1.760584   1.086213   0.000000
    25  O    2.842239   4.113892   3.352141   2.863943   0.000000
    26  C    1.537131   2.878214   2.551558   2.798056   2.370368
    27  H    2.149390   3.110436   2.753390   3.751845   4.850297
    28  N    2.542018   2.888726   3.109372   3.432562   3.584818
    29  C    2.551594   3.541614   3.082789   2.751052   1.300981
    30  O    3.596631   4.093330   3.878090   3.413640   2.208483
    31  H    3.766245   4.807540   4.088667   3.410526   0.960837
    32  H    2.148804   1.744626   1.084697   1.750854   4.068562
    33  Cl   5.080606   6.088019   6.066400   6.152392   4.684452
    34  H    8.720404   8.614039   8.904394   8.529391   7.623244
    35  H    7.372557   7.627525   7.897586   7.787119   6.742787
    36  O    7.781590   7.470796   8.075627   8.181518   8.033132
    37  H    7.671385   7.256604   7.941430   8.159196   8.262303
    38  H    2.144876   3.857804   3.471542   3.776408   2.696635
    39  H    2.933920   3.422073   3.705363   4.228960   4.352807
    40  H    2.621202   2.163242   2.686075   3.050672   3.984128
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.457722   0.000000
    28  N    1.470096   4.075243   0.000000
    29  C    1.511504   4.680886   2.399826   0.000000
    30  O    2.392893   5.712742   2.633953   1.213505   0.000000
    31  H    3.210679   5.785416   4.265757   1.867923   2.297852
    32  H    3.481310   2.541401   4.112561   4.036127   4.900979
    33  Cl   3.601956   6.580595   3.255991   3.732053   3.480676
    34  H    7.306250  10.573376   6.525683   6.667862   5.525403
    35  H    5.885938   9.005537   5.030878   5.658360   4.781549
    36  O    6.547557   9.027884   5.241009   6.765231   6.018213
    37  H    6.559354   8.721245   5.171371   6.970129   6.343438
    38  H    1.087279   3.681976   2.068408   2.070750   2.926466
    39  H    2.053536   3.998342   1.011862   3.242285   3.534890
    40  H    2.053847   4.002160   1.009261   2.862531   3.036311
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.790725   0.000000
    33  Cl   5.021304   7.053761   0.000000
    34  H    7.395621   9.979350   5.203647   0.000000
    35  H    6.788969   8.972996   3.087224   2.502737   0.000000
    36  O    8.281939   9.080959   4.594800   3.955419   2.695532
    37  H    8.605128   8.895287   4.929062   4.879133   3.527167
    38  H    3.524543   4.274520   3.134902   7.514219   5.844723
    39  H    5.092672   4.592413   3.194252   6.915295   5.131757
    40  H    4.639584   3.667539   4.183595   6.823573   5.564889
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961107   0.000000
    38  H    6.707960   6.741754   0.000000
    39  H    5.103070   4.909057   2.240550   0.000000
    40  H    5.421379   5.262323   2.893278   1.626109   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.68D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.819847   -0.264639    0.210407
      2          6           0       -4.159967   -0.759457   -0.369123
      3          6           0       -5.368531   -0.200823    0.374051
      4          1           0       -5.283436   -0.364862    1.444222
      5          1           0       -6.266569   -0.704112    0.030418
      6          1           0       -5.492465    0.861603    0.201066
      7          6           0       -4.273645   -0.536805   -1.874243
      8          1           0       -3.433524   -0.951774   -2.424701
      9          1           0       -4.344841    0.520628   -2.112953
     10          1           0       -5.169857   -1.019160   -2.249378
     11          6           0       -2.410969    1.143427   -0.165090
     12          8           0       -1.280182    1.419688   -0.509033
     13          7           0       -1.685071   -1.134378   -0.139264
     14          1           0       -1.682040   -1.954231    0.447008
     15          1           0       -1.774128   -1.461047   -1.090988
     16         29           0        0.044648   -0.105082   -0.036953
     17          1           0        4.971024   -0.238913    0.124937
     18          1           0        4.637584    1.960203    1.217545
     19          1           0        4.020105    2.625861   -0.290277
     20          6           0        4.669102    1.865843    0.136207
     21          6           0        4.270191    0.465273   -0.312676
     22          1           0        3.693163    1.031070   -2.339363
     23          6           0        4.341301    0.322149   -1.829888
     24          1           0        4.076390   -0.677983   -2.160669
     25          8           0        3.463613   -2.215891    0.176318
     26          6           0        2.895132    0.083824    0.258710
     27          1           0        5.680838    2.082357   -0.190235
     28          7           0        1.773419    0.924928   -0.183428
     29          6           0        2.506860   -1.353054   -0.004483
     30          8           0        1.380415   -1.675966   -0.319831
     31          1           0        3.139610   -3.109999    0.039201
     32          1           0        5.352630    0.520619   -2.168106
     33         17           0       -0.012883    0.017508    2.383125
     34          1           0       -4.141219   -1.832165   -0.188545
     35          1           0       -2.889202   -0.252084    1.294523
     36          8           0       -3.345836    2.039931   -0.048626
     37          1           0       -3.000637    2.911214   -0.261766
     38          1           0        2.940869    0.158710    1.342443
     39          1           0        1.733402    1.773767    0.365877
     40          1           0        1.896241    1.199668   -1.146777
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6876131      0.1660073      0.1625070
 Leave Link  202 at Fri Jul 23 18:41:53 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2159.7069791826 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2751
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.24D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     186
 GePol: Fraction of low-weight points (<1% of avg)   =       6.76%
 GePol: Cavity surface area                          =    368.496 Ang**2
 GePol: Cavity volume                                =    400.259 Ang**3
 Leave Link  301 at Fri Jul 23 18:41:53 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.62D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 23 18:41:54 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 18:41:54 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999955    0.004604    0.000315    0.008301 Ang=   1.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999960   -0.004961   -0.000345   -0.007416 Ang=  -1.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.37D-01
 Max alpha theta=  6.026 degrees.
 Max  beta theta= 28.603 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Fri Jul 23 18:41:56 2021, MaxMem=  4294967296 cpu:        36.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22704003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2734.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.85D-15 for   1631     84.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2718.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.58D-10 for   1676   1643.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.00D-15 for    247.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.42D-15 for   1631     84.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   2654.
 Iteration    2 A^-1*A deviation from orthogonality  is 9.37D-16 for   2739    718.
 E= -2905.10321788110    
 DIIS: error= 8.29D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10321788110     IErMin= 1 ErrMin= 8.29D-04
 ErrMax= 8.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-03 BMatP= 4.04D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.29D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.376 Goal=   None    Shift=    0.000
 Gap=   105.925 Goal=   None    Shift=    0.000
 RMSDP=9.66D-04 MaxDP=2.08D-01              OVMax= 7.36D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.09D-04    CP:  1.02D+00
 E= -2905.10399204866     Delta-E=       -0.000774167560 Rises=F Damp=F
 DIIS: error= 4.76D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10399204866     IErMin= 2 ErrMin= 4.76D-04
 ErrMax= 4.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-04 BMatP= 4.04D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.76D-03
 Coeff-Com:  0.242D+00 0.758D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.241D+00 0.759D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=1.23D-02 DE=-7.74D-04 OVMax= 4.36D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.94D-05    CP:  1.02D+00  1.03D+00
 E= -2905.10406384185     Delta-E=       -0.000071793186 Rises=F Damp=F
 DIIS: error= 3.81D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10406384185     IErMin= 3 ErrMin= 3.81D-04
 ErrMax= 3.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-04 BMatP= 9.59D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03
 Coeff-Com: -0.276D-01 0.450D+00 0.578D+00
 Coeff-En:   0.000D+00 0.374D+00 0.626D+00
 Coeff:     -0.275D-01 0.450D+00 0.578D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.73D-05 MaxDP=1.21D-02 DE=-7.18D-05 OVMax= 1.89D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.01D-05    CP:  1.03D+00  1.05D+00  6.99D-01
 E= -2905.10416773646     Delta-E=       -0.000103894605 Rises=F Damp=F
 DIIS: error= 8.07D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10416773646     IErMin= 4 ErrMin= 8.07D-05
 ErrMax= 8.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-06 BMatP= 6.36D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-01 0.149D+00 0.204D+00 0.662D+00
 Coeff:     -0.145D-01 0.149D+00 0.204D+00 0.662D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=2.73D-03 DE=-1.04D-04 OVMax= 7.14D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.72D-06    CP:  1.03D+00  1.05D+00  7.26D-01  1.07D+00
 E= -2905.10416993687     Delta-E=       -0.000002200420 Rises=F Damp=F
 DIIS: error= 4.12D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10416993687     IErMin= 5 ErrMin= 4.12D-05
 ErrMax= 4.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-06 BMatP= 8.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.423D-03-0.474D-01-0.593D-01 0.372D+00 0.735D+00
 Coeff:     -0.423D-03-0.474D-01-0.593D-01 0.372D+00 0.735D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.33D-06 MaxDP=1.74D-03 DE=-2.20D-06 OVMax= 6.10D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.88D-06    CP:  1.03D+00  1.06D+00  7.50D-01  1.24D+00  1.38D+00
 E= -2905.10417136406     Delta-E=       -0.000001427183 Rises=F Damp=F
 DIIS: error= 2.93D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10417136406     IErMin= 6 ErrMin= 2.93D-05
 ErrMax= 2.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-07 BMatP= 3.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-02-0.480D-01-0.645D-01 0.110D+00 0.333D+00 0.667D+00
 Coeff:      0.218D-02-0.480D-01-0.645D-01 0.110D+00 0.333D+00 0.667D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.81D-06 MaxDP=4.46D-04 DE=-1.43D-06 OVMax= 4.22D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.71D-06    CP:  1.03D+00  1.06D+00  7.48D-01  1.30D+00  1.41D+00
                    CP:  1.19D+00
 E= -2905.10417208028     Delta-E=       -0.000000716219 Rises=F Damp=F
 DIIS: error= 2.91D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10417208028     IErMin= 7 ErrMin= 2.91D-05
 ErrMax= 2.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-07 BMatP= 8.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.616D-03 0.568D-02 0.584D-02-0.964D-01-0.250D+00 0.215D+00
 Coeff-Com:  0.112D+01
 Coeff:      0.616D-03 0.568D-02 0.584D-02-0.964D-01-0.250D+00 0.215D+00
 Coeff:      0.112D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.93D-06 MaxDP=7.90D-04 DE=-7.16D-07 OVMax= 5.45D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.45D-06    CP:  1.03D+00  1.06D+00  7.52D-01  1.35D+00  1.57D+00
                    CP:  1.51D+00  1.99D+00
 E= -2905.10417302315     Delta-E=       -0.000000942878 Rises=F Damp=F
 DIIS: error= 2.53D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10417302315     IErMin= 8 ErrMin= 2.53D-05
 ErrMax= 2.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 5.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-02 0.283D-01 0.394D-01-0.620D-01-0.208D+00-0.400D+00
 Coeff-Com:  0.925D-01 0.151D+01
 Coeff:     -0.115D-02 0.283D-01 0.394D-01-0.620D-01-0.208D+00-0.400D+00
 Coeff:      0.925D-01 0.151D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.55D-06 MaxDP=5.70D-04 DE=-9.43D-07 OVMax= 7.60D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.91D-06    CP:  1.03D+00  1.06D+00  7.60D-01  1.36D+00  1.73D+00
                    CP:  1.82D+00  3.00D+00  1.32D+00
 E= -2905.10417413184     Delta-E=       -0.000001108684 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10417413184     IErMin= 9 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 3.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.710D-03-0.409D-02-0.183D-02 0.930D-01 0.284D+00-0.325D+00
 Coeff-Com: -0.124D+01 0.189D+00 0.201D+01
 Coeff:     -0.710D-03-0.409D-02-0.183D-02 0.930D-01 0.284D+00-0.325D+00
 Coeff:     -0.124D+01 0.189D+00 0.201D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.35D-06 MaxDP=9.57D-04 DE=-1.11D-06 OVMax= 1.32D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.66D-06    CP:  1.03D+00  1.06D+00  7.66D-01  1.36D+00  1.90D+00
                    CP:  1.88D+00  3.00D+00  2.41D+00  2.56D+00
 E= -2905.10417545220     Delta-E=       -0.000001320363 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10417545220     IErMin=10 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-08 BMatP= 2.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.889D-03-0.222D-01-0.293D-01 0.582D-01 0.207D+00 0.218D+00
 Coeff-Com: -0.297D+00-0.987D+00 0.334D+00 0.152D+01
 Coeff:      0.889D-03-0.222D-01-0.293D-01 0.582D-01 0.207D+00 0.218D+00
 Coeff:     -0.297D+00-0.987D+00 0.334D+00 0.152D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.57D-06 MaxDP=9.20D-04 DE=-1.32D-06 OVMax= 1.06D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.33D-06    CP:  1.03D+00  1.06D+00  7.75D-01  1.38D+00  2.04D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
 E= -2905.10417592646     Delta-E=       -0.000000474264 Rises=F Damp=F
 DIIS: error= 3.12D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10417592646     IErMin=11 ErrMin= 3.12D-06
 ErrMax= 3.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 6.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.462D-03-0.669D-02-0.946D-02 0.963D-04 0.147D-01 0.131D+00
 Coeff-Com:  0.163D+00-0.371D+00-0.303D+00 0.515D+00 0.865D+00
 Coeff:      0.462D-03-0.669D-02-0.946D-02 0.963D-04 0.147D-01 0.131D+00
 Coeff:      0.163D+00-0.371D+00-0.303D+00 0.515D+00 0.865D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.84D-04 DE=-4.74D-07 OVMax= 2.20D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.62D-07    CP:  1.03D+00  1.06D+00  7.77D-01  1.38D+00  2.08D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.33D+00
 E= -2905.10417595907     Delta-E=       -0.000000032607 Rises=F Damp=F
 DIIS: error= 2.03D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10417595907     IErMin=12 ErrMin= 2.03D-06
 ErrMax= 2.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 1.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.553D-04 0.283D-02 0.355D-02-0.117D-01-0.383D-01-0.120D-01
 Coeff-Com:  0.113D+00 0.116D+00-0.167D+00-0.197D+00 0.247D+00 0.944D+00
 Coeff:     -0.553D-04 0.283D-02 0.355D-02-0.117D-01-0.383D-01-0.120D-01
 Coeff:      0.113D+00 0.116D+00-0.167D+00-0.197D+00 0.247D+00 0.944D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.72D-07 MaxDP=5.56D-05 DE=-3.26D-08 OVMax= 6.93D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.77D-07    CP:  1.03D+00  1.06D+00  7.77D-01  1.38D+00  2.09D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.42D+00  1.16D+00
 E= -2905.10417596509     Delta-E=       -0.000000006015 Rises=F Damp=F
 DIIS: error= 1.92D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10417596509     IErMin=13 ErrMin= 1.92D-06
 ErrMax= 1.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 3.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.618D-04 0.125D-02 0.166D-02-0.992D-03-0.885D-02-0.184D-01
 Coeff-Com: -0.142D-01 0.825D-01 0.164D-01-0.118D+00-0.771D-01 0.204D+00
 Coeff-Com:  0.932D+00
 Coeff:     -0.618D-04 0.125D-02 0.166D-02-0.992D-03-0.885D-02-0.184D-01
 Coeff:     -0.142D-01 0.825D-01 0.164D-01-0.118D+00-0.771D-01 0.204D+00
 Coeff:      0.932D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=1.50D-05 DE=-6.02D-09 OVMax= 3.58D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.19D-07    CP:  1.03D+00  1.06D+00  7.77D-01  1.38D+00  2.09D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.43D+00  1.15D+00  1.32D+00
 E= -2905.10417596790     Delta-E=       -0.000000002816 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10417596790     IErMin=14 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-04-0.194D-02-0.242D-02 0.936D-02 0.255D-01 0.606D-02
 Coeff-Com: -0.905D-01-0.519D-01 0.120D+00 0.952D-01-0.198D+00-0.567D+00
 Coeff-Com:  0.341D+00 0.131D+01
 Coeff:      0.369D-04-0.194D-02-0.242D-02 0.936D-02 0.255D-01 0.606D-02
 Coeff:     -0.905D-01-0.519D-01 0.120D+00 0.952D-01-0.198D+00-0.567D+00
 Coeff:      0.341D+00 0.131D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.31D-07 MaxDP=2.77D-05 DE=-2.82D-09 OVMax= 5.39D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.03D+00  1.06D+00  7.77D-01  1.38D+00  2.09D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.42D+00  1.24D+00  1.78D+00  2.15D+00
 E= -2905.10417597189     Delta-E=       -0.000000003984 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10417597189     IErMin=15 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-10 BMatP= 1.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.923D-04-0.241D-02-0.306D-02 0.684D-02 0.226D-01 0.233D-01
 Coeff-Com: -0.305D-01-0.103D+00 0.342D-01 0.153D+00-0.231D-01-0.426D+00
 Coeff-Com: -0.685D+00 0.588D+00 0.144D+01
 Coeff:      0.923D-04-0.241D-02-0.306D-02 0.684D-02 0.226D-01 0.233D-01
 Coeff:     -0.305D-01-0.103D+00 0.342D-01 0.153D+00-0.231D-01-0.426D+00
 Coeff:     -0.685D+00 0.588D+00 0.144D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.35D-07 MaxDP=4.47D-05 DE=-3.98D-09 OVMax= 7.25D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.31D-07    CP:  1.03D+00  1.06D+00  7.78D-01  1.38D+00  2.09D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.41D+00  1.44D+00  2.15D+00  3.00D+00  2.35D+00
 E= -2905.10417597596     Delta-E=       -0.000000004069 Rises=F Damp=F
 DIIS: error= 9.35D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10417597596     IErMin=16 ErrMin= 9.35D-07
 ErrMax= 9.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 8.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-05 0.108D-02 0.139D-02-0.623D-02-0.188D-01 0.283D-02
 Coeff-Com:  0.701D-01 0.317D-01-0.105D+00-0.588D-01 0.176D+00 0.455D+00
 Coeff-Com: -0.431D+00-0.111D+01 0.270D+00 0.172D+01
 Coeff:     -0.126D-05 0.108D-02 0.139D-02-0.623D-02-0.188D-01 0.283D-02
 Coeff:      0.701D-01 0.317D-01-0.105D+00-0.588D-01 0.176D+00 0.455D+00
 Coeff:     -0.431D+00-0.111D+01 0.270D+00 0.172D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.73D-07 MaxDP=5.93D-05 DE=-4.07D-09 OVMax= 8.55D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.70D-07    CP:  1.03D+00  1.06D+00  7.78D-01  1.38D+00  2.08D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.39D+00  1.58D+00  2.51D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00
 E= -2905.10417597864     Delta-E=       -0.000000002681 Rises=F Damp=F
 DIIS: error= 3.71D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10417597864     IErMin=17 ErrMin= 3.71D-07
 ErrMax= 3.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-11 BMatP= 4.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.264D-04 0.965D-03 0.121D-02-0.341D-02-0.109D-01-0.661D-02
 Coeff-Com:  0.217D-01 0.418D-01-0.313D-01-0.645D-01 0.455D-01 0.238D+00
 Coeff-Com:  0.158D+00-0.445D+00-0.468D+00 0.403D+00 0.112D+01
 Coeff:     -0.264D-04 0.965D-03 0.121D-02-0.341D-02-0.109D-01-0.661D-02
 Coeff:      0.217D-01 0.418D-01-0.313D-01-0.645D-01 0.455D-01 0.238D+00
 Coeff:      0.158D+00-0.445D+00-0.468D+00 0.403D+00 0.112D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=2.24D-05 DE=-2.68D-09 OVMax= 3.41D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.30D-08    CP:  1.03D+00  1.06D+00  7.78D-01  1.38D+00  2.08D+00
                    CP:  1.85D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.39D+00  1.60D+00  2.65D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.49D+00
 E= -2905.10417597903     Delta-E=       -0.000000000397 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10417597903     IErMin=18 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 9.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.414D-05-0.133D-03-0.188D-03 0.104D-02 0.339D-02-0.201D-02
 Coeff-Com: -0.137D-01-0.249D-02 0.219D-01 0.536D-02-0.375D-01-0.830D-01
 Coeff-Com:  0.137D+00 0.224D+00-0.145D+00-0.387D+00 0.167D+00 0.111D+01
 Coeff:     -0.414D-05-0.133D-03-0.188D-03 0.104D-02 0.339D-02-0.201D-02
 Coeff:     -0.137D-01-0.249D-02 0.219D-01 0.536D-02-0.375D-01-0.830D-01
 Coeff:      0.137D+00 0.224D+00-0.145D+00-0.387D+00 0.167D+00 0.111D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.90D-08 MaxDP=4.91D-06 DE=-3.97D-10 OVMax= 9.71D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.50D-08    CP:  1.03D+00  1.06D+00  7.78D-01  1.38D+00  2.08D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.39D+00  1.64D+00  2.66D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.61D+00  1.44D+00
 E= -2905.10417597909     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 7.03D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10417597909     IErMin=19 ErrMin= 7.03D-08
 ErrMax= 7.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-12 BMatP= 2.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.576D-05-0.189D-03-0.241D-03 0.705D-03 0.185D-02 0.155D-02
 Coeff-Com: -0.434D-02-0.740D-02 0.529D-02 0.121D-01-0.793D-02-0.433D-01
 Coeff-Com: -0.323D-01 0.783D-01 0.918D-01-0.721D-01-0.211D+00-0.257D-01
 Coeff-Com:  0.121D+01
 Coeff:      0.576D-05-0.189D-03-0.241D-03 0.705D-03 0.185D-02 0.155D-02
 Coeff:     -0.434D-02-0.740D-02 0.529D-02 0.121D-01-0.793D-02-0.433D-01
 Coeff:     -0.323D-01 0.783D-01 0.918D-01-0.721D-01-0.211D+00-0.257D-01
 Coeff:      0.121D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.93D-08 MaxDP=3.27D-06 DE=-5.37D-11 OVMax= 3.02D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.40D-08    CP:  1.03D+00  1.06D+00  7.78D-01  1.38D+00  2.08D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.39D+00  1.64D+00  2.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.63D+00  1.56D+00  1.26D+00
 E= -2905.10417597920     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 6.40D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10417597920     IErMin=20 ErrMin= 6.40D-08
 ErrMax= 6.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.865D-06 0.439D-04 0.630D-04-0.299D-03-0.908D-03 0.317D-03
 Coeff-Com:  0.370D-02 0.113D-02-0.571D-02-0.240D-02 0.970D-02 0.239D-01
 Coeff-Com: -0.291D-01-0.613D-01 0.261D-01 0.965D-01-0.183D-01-0.258D+00
 Coeff-Com: -0.130D+00 0.134D+01
 Coeff:      0.865D-06 0.439D-04 0.630D-04-0.299D-03-0.908D-03 0.317D-03
 Coeff:      0.370D-02 0.113D-02-0.571D-02-0.240D-02 0.970D-02 0.239D-01
 Coeff:     -0.291D-01-0.613D-01 0.261D-01 0.965D-01-0.183D-01-0.258D+00
 Coeff:     -0.130D+00 0.134D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.19D-08 MaxDP=1.85D-06 DE=-1.15D-10 OVMax= 2.07D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10417597897     Delta-E=        0.000000000229 Rises=F Damp=F
 DIIS: error= 5.46D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10417597920     IErMin=20 ErrMin= 5.46D-08
 ErrMax= 5.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.530D-04 0.685D-04-0.275D-03-0.626D-03-0.319D-03 0.220D-02
 Coeff-Com:  0.204D-02-0.285D-02-0.389D-02 0.470D-02 0.181D-01 0.486D-02
 Coeff-Com: -0.380D-01-0.245D-01 0.441D-01 0.693D-01-0.466D-01-0.476D+00
 Coeff-Com:  0.308D+00 0.114D+01
 Coeff:      0.530D-04 0.685D-04-0.275D-03-0.626D-03-0.319D-03 0.220D-02
 Coeff:      0.204D-02-0.285D-02-0.389D-02 0.470D-02 0.181D-01 0.486D-02
 Coeff:     -0.380D-01-0.245D-01 0.441D-01 0.693D-01-0.466D-01-0.476D+00
 Coeff:      0.308D+00 0.114D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.55D-09 MaxDP=9.40D-07 DE= 2.29D-10 OVMax= 1.58D-06

 Error on total polarization charges =  0.01654
 SCF Done:  E(UBHandHLYP) =  -2905.10417598     A.U. after   21 cycles
            NFock= 21  Conv=0.85D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900714244197D+03 PE=-1.119374805598D+04 EE= 3.228222656619D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Jul 23 18:51:57 2021, MaxMem=  4294967296 cpu:      9579.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10612896D+03


 **** Warning!!: The largest beta MO coefficient is  0.10704819D+03

 Leave Link  801 at Fri Jul 23 18:51:58 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 23 18:51:59 2021, MaxMem=  4294967296 cpu:        20.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 18:51:59 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     251
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 19:06:02 2021, MaxMem=  4294967296 cpu:     13470.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 1.79D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.49D+01 5.33D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.41D-01 7.98D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.03D-03 8.79D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.33D-05 1.07D-03.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.32D-07 6.21D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.09D-09 4.03D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.99D-11 3.28D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.23D-13 3.59D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.08D-14 4.88D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.10D-16 2.40D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.15D-14 5.65D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.80D-15 3.61D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   877 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.96 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 23 20:24:42 2021, MaxMem=  4294967296 cpu:     75519.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     251
 Leave Link  701 at Fri Jul 23 20:25:01 2021, MaxMem=  4294967296 cpu:       291.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 23 20:25:01 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 23 20:34:36 2021, MaxMem=  4294967296 cpu:      9205.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.81758956D-01-3.50937896D-01-3.49141680D+00
 Polarizability= 2.45494448D+02 2.15060968D+00 2.07081498D+02
                -1.41282048D+00 1.27482822D+00 1.98291425D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000278926    0.000770210   -0.001053272
      2        6          -0.000224602   -0.000399073   -0.000448774
      3        6           0.000143060    0.000233113   -0.000031269
      4        1           0.000008098   -0.000037127    0.000052512
      5        1           0.000096745   -0.000016147   -0.000045654
      6        1          -0.000026371   -0.000032806    0.000006373
      7        6           0.000217364    0.000052052   -0.000076447
      8        1          -0.000021153   -0.000039868   -0.000048757
      9        1          -0.000024837   -0.000023029   -0.000014384
     10        1           0.000055078    0.000026696    0.000027042
     11        6          -0.004460177    0.000907555    0.000905092
     12        8           0.000801676    0.001028966   -0.001506531
     13        7           0.003042662   -0.001773447   -0.003759490
     14        1           0.000529334    0.000799533    0.000329975
     15        1          -0.001970766   -0.001334326    0.000988181
     16       29          -0.000170252    0.003067648    0.005370553
     17        1          -0.000240788    0.000092227    0.000147570
     18        1           0.000014648   -0.000003483    0.000029055
     19        1           0.000046729    0.000015513   -0.000187622
     20        6          -0.000225452    0.000143862    0.000190858
     21        6           0.000324685   -0.000478500   -0.000541477
     22        1          -0.000006975   -0.000014116   -0.000036693
     23        6          -0.000265696   -0.000115550    0.000024542
     24        1           0.000035353    0.000055556   -0.000037204
     25        8          -0.001934111    0.000747071   -0.001552591
     26        6           0.001511685   -0.000668888    0.001317380
     27        1          -0.000141964    0.000010953    0.000015725
     28        7          -0.002214059    0.000904918   -0.001118463
     29        6           0.003773528    0.000076052    0.000640099
     30        8          -0.001110155   -0.000965788    0.000125716
     31        1           0.000131893   -0.000245304    0.000299871
     32        1          -0.000071515    0.000081762    0.000050929
     33       17           0.000465869    0.001211495    0.001390536
     34        1           0.000023469    0.000132000    0.000124135
     35        1           0.000404513   -0.000241902    0.000129302
     36        8           0.001847946   -0.001682323   -0.000136106
     37        1          -0.000217710    0.000338452   -0.000278432
     38        1          -0.000309840   -0.000153075    0.000012952
     39        1          -0.000334764   -0.003840764   -0.000047058
     40        1           0.000775779    0.001369885   -0.001258176
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005370553 RMS     0.001175900
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 23 20:34:36 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006331767 RMS     0.001002461
 Search for a local minimum.
 Step number   3 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10025D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00130   0.00189   0.00194   0.00207   0.00261
     Eigenvalues ---    0.00286   0.00330   0.00472   0.00614   0.00704
     Eigenvalues ---    0.01059   0.01646   0.01958   0.02013   0.02577
     Eigenvalues ---    0.03008   0.03142   0.03665   0.03739   0.03841
     Eigenvalues ---    0.03925   0.04090   0.04119   0.04354   0.04475
     Eigenvalues ---    0.04549   0.04583   0.04699   0.04729   0.04798
     Eigenvalues ---    0.04832   0.04868   0.04915   0.04941   0.04968
     Eigenvalues ---    0.04976   0.05063   0.05282   0.05456   0.05887
     Eigenvalues ---    0.05960   0.06221   0.06281   0.08059   0.08222
     Eigenvalues ---    0.08642   0.09074   0.10618   0.11202   0.11749
     Eigenvalues ---    0.12603   0.12640   0.12934   0.12998   0.13500
     Eigenvalues ---    0.13658   0.14240   0.14291   0.15332   0.15392
     Eigenvalues ---    0.15619   0.15683   0.16077   0.16179   0.17964
     Eigenvalues ---    0.18166   0.19165   0.19408   0.19923   0.20083
     Eigenvalues ---    0.21078   0.21415   0.25639   0.25730   0.26925
     Eigenvalues ---    0.27331   0.27990   0.28483   0.30581   0.30795
     Eigenvalues ---    0.31845   0.31971   0.34252   0.34388   0.34879
     Eigenvalues ---    0.34918   0.35020   0.35033   0.35200   0.35223
     Eigenvalues ---    0.35298   0.35340   0.35635   0.35643   0.35976
     Eigenvalues ---    0.36104   0.36148   0.36222   0.36247   0.36983
     Eigenvalues ---    0.39921   0.40363   0.46490   0.46996   0.47334
     Eigenvalues ---    0.47826   0.50316   0.50635   0.54951   0.55125
     Eigenvalues ---    0.86077   0.86208   1.13796   1.22424
 RFO step:  Lambda=-2.50331994D-03 EMin= 1.30466326D-03
 Quintic linear search produced a step of  0.00154.
 Maximum step size (   0.150) exceeded in Quadratic search.
    -- Step size scaled by   0.907
 Iteration  1 RMS(Cart)=  0.09792053 RMS(Int)=  0.00228950
 Iteration  2 RMS(Cart)=  0.00694847 RMS(Int)=  0.00013574
 Iteration  3 RMS(Cart)=  0.00000724 RMS(Int)=  0.00013570
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00013570
 ITry= 1 IFail=0 DXMaxC= 3.20D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91326  -0.00013   0.00000  -0.00031  -0.00032   2.91294
    R2        2.86019   0.00056   0.00000  -0.00031  -0.00031   2.85988
    R3        2.78145   0.00225   0.00000   0.00525   0.00524   2.78669
    R4        2.05301  -0.00005   0.00000   0.00073   0.00073   2.05374
    R5        2.88145  -0.00008   0.00000  -0.00007  -0.00007   2.88138
    R6        2.88323   0.00006   0.00000   0.00014   0.00014   2.88337
    R7        2.05595  -0.00001   0.00000  -0.00002  -0.00002   2.05593
    R8        2.05226   0.00004   0.00000   0.00020   0.00020   2.05246
    R9        2.05090  -0.00008   0.00000  -0.00014  -0.00014   2.05076
   R10        2.04757  -0.00002   0.00000  -0.00027  -0.00027   2.04730
   R11        2.05364   0.00001   0.00000   0.00005   0.00005   2.05369
   R12        2.05296   0.00000   0.00000  -0.00046  -0.00046   2.05250
   R13        2.04980  -0.00006   0.00000  -0.00010  -0.00010   2.04970
   R14        2.29374   0.00131   0.00002   0.00041   0.00043   2.29417
   R15        2.45756  -0.00188  -0.00002  -0.00241  -0.00244   2.45512
   R16        1.90467   0.00004   0.00000   0.00062   0.00062   1.90530
   R17        1.90893   0.00069   0.00000   0.00103   0.00104   1.90996
   R18        3.80856  -0.00065  -0.00001  -0.01635  -0.01636   3.79219
   R19        3.81286  -0.00061   0.00000  -0.01033  -0.01033   3.80253
   R20        4.58044   0.00184   0.00013  -0.06449  -0.06437   4.51607
   R21        2.05151  -0.00008   0.00000  -0.00024  -0.00023   2.05127
   R22        2.05206   0.00002   0.00000   0.00003   0.00002   2.05209
   R23        2.05339   0.00011   0.00000   0.00028   0.00028   2.05367
   R24        2.87972   0.00004   0.00000   0.00046   0.00046   2.88018
   R25        2.05020  -0.00014   0.00000  -0.00031  -0.00031   2.04989
   R26        2.88298   0.00000   0.00000  -0.00111  -0.00111   2.88187
   R27        2.90476  -0.00030   0.00000  -0.00179  -0.00180   2.90296
   R28        2.05470   0.00003   0.00000  -0.00008  -0.00008   2.05461
   R29        2.05264  -0.00007   0.00000  -0.00055  -0.00055   2.05209
   R30        2.04978  -0.00009   0.00000  -0.00018  -0.00018   2.04960
   R31        2.45850  -0.00216  -0.00002  -0.00324  -0.00326   2.45523
   R32        1.81572   0.00029   0.00000   0.00025   0.00025   1.81597
   R33        2.77808   0.00189   0.00000   0.00513   0.00513   2.78321
   R34        2.85633  -0.00008   0.00000   0.00025   0.00024   2.85657
   R35        2.05466  -0.00011   0.00000   0.00062   0.00062   2.05528
   R36        1.91214  -0.00383  -0.00001  -0.00647  -0.00648   1.90566
   R37        1.90723   0.00083   0.00000   0.00198   0.00199   1.90921
   R38        2.29319   0.00137   0.00002   0.00062   0.00064   2.29383
   R39        1.81623   0.00032   0.00000   0.00063   0.00063   1.81686
    A1        2.02659  -0.00236   0.00001   0.00085   0.00086   2.02745
    A2        1.97276  -0.00174   0.00002  -0.00370  -0.00368   1.96908
    A3        1.90006   0.00106   0.00000  -0.00006  -0.00006   1.89999
    A4        1.85721   0.00379  -0.00004   0.00304   0.00301   1.86021
    A5        1.82767  -0.00005   0.00000   0.00151   0.00151   1.82918
    A6        1.86828  -0.00048   0.00001  -0.00146  -0.00146   1.86682
    A7        1.96946  -0.00016  -0.00001  -0.00161  -0.00162   1.96784
    A8        1.97009  -0.00010   0.00000  -0.00023  -0.00022   1.96987
    A9        1.81223   0.00005   0.00000   0.00032   0.00032   1.81255
   A10        1.94796   0.00020   0.00000   0.00188   0.00188   1.94984
   A11        1.86920  -0.00002   0.00000  -0.00099  -0.00099   1.86821
   A12        1.88484   0.00004   0.00000   0.00054   0.00054   1.88538
   A13        1.94211  -0.00003   0.00000  -0.00102  -0.00102   1.94109
   A14        1.90883  -0.00011   0.00000  -0.00042  -0.00042   1.90841
   A15        1.95204   0.00005   0.00000   0.00066   0.00066   1.95270
   A16        1.88262   0.00005   0.00000  -0.00026  -0.00026   1.88236
   A17        1.89061   0.00002   0.00000   0.00089   0.00089   1.89150
   A18        1.88547   0.00001   0.00000   0.00016   0.00016   1.88563
   A19        1.96747   0.00009   0.00000   0.00016   0.00016   1.96763
   A20        1.94302   0.00003   0.00000   0.00046   0.00046   1.94348
   A21        1.91541  -0.00006   0.00000  -0.00080  -0.00080   1.91461
   A22        1.88708  -0.00004   0.00000   0.00034   0.00034   1.88742
   A23        1.86894  -0.00002   0.00000  -0.00052  -0.00052   1.86842
   A24        1.87832   0.00000   0.00000   0.00034   0.00034   1.87867
   A25        2.13378   0.00186  -0.00003  -0.00342  -0.00345   2.13033
   A26        2.00965  -0.00028   0.00003   0.00363   0.00366   2.01331
   A27        2.13907  -0.00156   0.00000  -0.00019  -0.00020   2.13887
   A28        1.92280  -0.00104   0.00004  -0.00591  -0.00586   1.91695
   A29        1.92511  -0.00197   0.00000  -0.00729  -0.00691   1.91820
   A30        1.92607   0.00331  -0.00011   0.01017   0.01005   1.93612
   A31        1.86005   0.00057   0.00000  -0.00424  -0.00464   1.85542
   A32        1.96418  -0.00238   0.00005  -0.02280  -0.02284   1.94134
   A33        1.86361   0.00142   0.00003   0.03057   0.03034   1.89395
   A34        1.62697   0.00425   0.00004   0.05436   0.05431   1.68128
   A35        1.63785   0.00209   0.00002   0.04194   0.04188   1.67972
   A36        1.88886   0.00003   0.00000   0.00072   0.00072   1.88958
   A37        1.94507  -0.00001   0.00000  -0.00018  -0.00018   1.94489
   A38        1.88531   0.00001   0.00000  -0.00022  -0.00022   1.88509
   A39        1.95075   0.00006   0.00000   0.00089   0.00089   1.95164
   A40        1.87475  -0.00008   0.00000  -0.00143  -0.00143   1.87332
   A41        1.91654  -0.00002   0.00000   0.00015   0.00015   1.91669
   A42        1.88434   0.00006   0.00000   0.00001   0.00001   1.88435
   A43        1.88593   0.00007   0.00000   0.00171   0.00172   1.88764
   A44        1.84075  -0.00003   0.00000  -0.00094  -0.00094   1.83981
   A45        1.94654   0.00015   0.00000   0.00080   0.00080   1.94734
   A46        1.93131  -0.00021   0.00000  -0.00215  -0.00215   1.92915
   A47        1.96936  -0.00004   0.00000   0.00056   0.00056   1.96991
   A48        1.95739   0.00005   0.00000  -0.00011  -0.00012   1.95728
   A49        1.95828   0.00005   0.00000   0.00048   0.00048   1.95876
   A50        1.91387  -0.00011   0.00000  -0.00081  -0.00081   1.91306
   A51        1.88837  -0.00003   0.00000   0.00028   0.00028   1.88865
   A52        1.86542   0.00001   0.00000  -0.00042  -0.00042   1.86500
   A53        1.87644   0.00003   0.00000   0.00058   0.00058   1.87702
   A54        1.92766   0.00050   0.00001   0.00311   0.00312   1.93078
   A55        2.01395  -0.00122   0.00001  -0.00325  -0.00323   2.01072
   A56        1.98337  -0.00072   0.00001   0.00611   0.00611   1.98949
   A57        1.89208   0.00058   0.00001   0.00055   0.00055   1.89264
   A58        1.87080   0.00144  -0.00004  -0.00236  -0.00240   1.86840
   A59        1.86760   0.00009   0.00001   0.00007   0.00007   1.86767
   A60        1.82331  -0.00003   0.00000  -0.00122  -0.00122   1.82209
   A61        1.91756   0.00181  -0.00009   0.00853   0.00840   1.92596
   A62        1.93366  -0.00143   0.00004  -0.01051  -0.01049   1.92317
   A63        1.88865   0.00087   0.00002   0.01248   0.01239   1.90104
   A64        1.92503  -0.00049   0.00003   0.00096   0.00088   1.92591
   A65        1.92833  -0.00093   0.00000  -0.00299  -0.00260   1.92573
   A66        1.86986   0.00013   0.00000  -0.00877  -0.00897   1.86088
   A67        2.00134   0.00008   0.00003   0.00212   0.00215   2.00349
   A68        2.14395  -0.00066   0.00000   0.00086   0.00086   2.14481
   A69        2.13727   0.00059  -0.00003  -0.00311  -0.00313   2.13414
   A70        1.92504   0.00066   0.00001   0.00306   0.00307   1.92811
   A71        3.26482   0.00633   0.00006   0.09630   0.09619   3.36100
   A72        3.14901   0.00014   0.00001  -0.00197  -0.00213   3.14688
    D1       -1.35564   0.00086   0.00000  -0.00405  -0.00405  -1.35969
    D2        0.87309   0.00091   0.00000  -0.00302  -0.00302   0.87007
    D3        2.90975   0.00093   0.00000  -0.00230  -0.00230   2.90745
    D4        2.77405  -0.00093   0.00003  -0.00578  -0.00575   2.76830
    D5       -1.28040  -0.00088   0.00003  -0.00475  -0.00473  -1.28513
    D6        0.75626  -0.00086   0.00003  -0.00403  -0.00400   0.75226
    D7        0.70050   0.00005   0.00001  -0.00160  -0.00159   0.69891
    D8        2.92923   0.00010   0.00000  -0.00058  -0.00057   2.92866
    D9       -1.31729   0.00012   0.00001   0.00015   0.00015  -1.31714
   D10       -2.36464   0.00028  -0.00003  -0.03958  -0.03961  -2.40425
   D11        0.81583  -0.00018  -0.00002  -0.04004  -0.04006   0.77577
   D12       -0.15212  -0.00063  -0.00003  -0.04135  -0.04138  -0.19350
   D13        3.02836  -0.00108  -0.00002  -0.04181  -0.04184   2.98652
   D14        1.82289   0.00037  -0.00003  -0.04109  -0.04112   1.78177
   D15       -1.27982  -0.00008  -0.00003  -0.04155  -0.04158  -1.32140
   D16       -1.36717  -0.00024  -0.00003  -0.00804  -0.00807  -1.37524
   D17        0.68148  -0.00136  -0.00001  -0.02124  -0.02133   0.66015
   D18        2.73649   0.00120  -0.00005   0.01813   0.01816   2.75465
   D19        2.67162   0.00113  -0.00003  -0.00887  -0.00890   2.66272
   D20       -1.56292   0.00001  -0.00001  -0.02207  -0.02216  -1.58507
   D21        0.49209   0.00257  -0.00004   0.01730   0.01734   0.50943
   D22        0.72471  -0.00030  -0.00001  -0.01130  -0.01131   0.71340
   D23        2.77336  -0.00142   0.00001  -0.02450  -0.02457   2.74879
   D24       -1.45482   0.00115  -0.00003   0.01487   0.01493  -1.43989
   D25       -0.90431  -0.00006   0.00000  -0.00424  -0.00424  -0.90854
   D26       -2.98245  -0.00003   0.00000  -0.00301  -0.00302  -2.98547
   D27        1.21283  -0.00001   0.00000  -0.00335  -0.00336   1.20947
   D28        3.13857   0.00005   0.00000  -0.00418  -0.00417   3.13440
   D29        1.06043   0.00007   0.00000  -0.00295  -0.00295   1.05747
   D30       -1.02748   0.00009   0.00000  -0.00329  -0.00329  -1.03077
   D31        1.07909  -0.00009   0.00000  -0.00528  -0.00528   1.07382
   D32       -0.99905  -0.00007   0.00000  -0.00406  -0.00406  -1.00311
   D33       -3.08695  -0.00004   0.00000  -0.00440  -0.00440  -3.09135
   D34        0.92823   0.00007   0.00000   0.00044   0.00044   0.92867
   D35       -1.19594   0.00003   0.00000  -0.00046  -0.00045  -1.19639
   D36        3.00965   0.00005   0.00000  -0.00065  -0.00065   3.00899
   D37       -3.11499  -0.00007   0.00000  -0.00036  -0.00036  -3.11535
   D38        1.04403  -0.00010   0.00000  -0.00126  -0.00126   1.04277
   D39       -1.03357  -0.00008   0.00000  -0.00145  -0.00146  -1.03503
   D40       -1.06492   0.00004   0.00000  -0.00015  -0.00015  -1.06507
   D41        3.09410   0.00000   0.00000  -0.00105  -0.00105   3.09305
   D42        1.01650   0.00003   0.00000  -0.00125  -0.00125   1.01525
   D43        3.09271   0.00030  -0.00001  -0.00025  -0.00026   3.09245
   D44       -0.00987  -0.00024   0.00000  -0.00063  -0.00064  -0.01051
   D45        1.23901   0.00004   0.00004   0.05131   0.05075   1.28976
   D46       -0.91671   0.00064   0.00003   0.06784   0.06726  -0.84945
   D47       -2.95168   0.00037  -0.00001   0.06661   0.06714  -2.88454
   D48        2.55556   0.00263   0.00008   0.13320   0.13392   2.68948
   D49        0.38266   0.00073   0.00006   0.10029   0.10072   0.48338
   D50       -1.64576   0.00163   0.00004   0.11929   0.11935  -1.52641
   D51        0.35649   0.00080   0.00006   0.11521   0.11587   0.47236
   D52       -1.81641  -0.00110   0.00004   0.08230   0.08267  -1.73374
   D53        2.43836  -0.00019   0.00001   0.10130   0.10130   2.53966
   D54       -1.66190   0.00136   0.00003   0.12637   0.12625  -1.53565
   D55        2.44839  -0.00054   0.00000   0.09347   0.09305   2.54144
   D56        0.41997   0.00037  -0.00002   0.11247   0.11168   0.53165
   D57        1.27224  -0.00012   0.00003   0.04441   0.04394   1.31618
   D58       -0.85917   0.00023   0.00003   0.04443   0.04419  -0.81498
   D59       -2.90423   0.00037  -0.00001   0.05354   0.05368  -2.85055
   D60       -1.05193   0.00011   0.00000  -0.00113  -0.00112  -1.05305
   D61       -3.12130  -0.00010   0.00000  -0.00370  -0.00370  -3.12500
   D62        0.95435   0.00001   0.00000  -0.00339  -0.00339   0.95097
   D63        3.11519   0.00004   0.00000  -0.00255  -0.00255   3.11264
   D64        1.04582  -0.00017   0.00000  -0.00512  -0.00512   1.04070
   D65       -1.16171  -0.00007   0.00000  -0.00481  -0.00481  -1.16652
   D66        1.03642   0.00011   0.00000  -0.00142  -0.00141   1.03500
   D67       -1.03295  -0.00010   0.00000  -0.00399  -0.00399  -1.03694
   D68        3.04270   0.00000   0.00000  -0.00368  -0.00368   3.03902
   D69       -3.09845  -0.00006   0.00000  -0.00245  -0.00245  -3.10090
   D70        1.05501  -0.00009   0.00000  -0.00308  -0.00308   1.05193
   D71       -1.02890  -0.00009   0.00000  -0.00358  -0.00358  -1.03248
   D72       -1.03003   0.00014   0.00000  -0.00090  -0.00089  -1.03092
   D73        3.12343   0.00011   0.00000  -0.00153  -0.00152   3.12191
   D74        1.03952   0.00011   0.00000  -0.00202  -0.00202   1.03750
   D75        1.15652  -0.00005   0.00000  -0.00270  -0.00270   1.15382
   D76       -0.97321  -0.00008   0.00000  -0.00333  -0.00333  -0.97653
   D77       -3.05712  -0.00008   0.00000  -0.00382  -0.00382  -3.06094
   D78        3.12636  -0.00025   0.00001   0.00354   0.00356   3.12991
   D79       -0.98580   0.00009  -0.00002   0.00279   0.00277  -0.98303
   D80        1.03293   0.00001  -0.00001   0.00518   0.00518   1.03811
   D81        1.09291  -0.00020   0.00001   0.00512   0.00514   1.09805
   D82       -3.01925   0.00014  -0.00002   0.00438   0.00435  -3.01490
   D83       -1.00052   0.00006  -0.00001   0.00677   0.00676  -0.99376
   D84       -1.10188  -0.00021   0.00002   0.00533   0.00534  -1.09653
   D85        1.06915   0.00014  -0.00002   0.00458   0.00456   1.07371
   D86        3.08788   0.00005  -0.00001   0.00697   0.00697   3.09485
   D87        3.08830   0.00005   0.00000  -0.00621  -0.00621   3.08209
   D88       -0.01600  -0.00021   0.00000  -0.00259  -0.00259  -0.01859
   D89        2.71764   0.00088  -0.00004   0.03128   0.03135   2.74899
   D90       -1.42901  -0.00003  -0.00002   0.02442   0.02436  -1.40465
   D91        0.63504  -0.00076  -0.00001   0.01233   0.01224   0.64729
   D92        0.48899   0.00156  -0.00003   0.02753   0.02761   0.51660
   D93        2.62553   0.00065  -0.00001   0.02067   0.02062   2.64615
   D94       -1.59361  -0.00008   0.00000   0.00858   0.00850  -1.58510
   D95       -1.45876   0.00091  -0.00002   0.02996   0.03005  -1.42870
   D96        0.67778  -0.00001   0.00000   0.02310   0.02306   0.70085
   D97        2.74184  -0.00074   0.00001   0.01101   0.01095   2.75278
   D98        0.75025   0.00019  -0.00001  -0.04325  -0.04326   0.70699
   D99       -2.42847   0.00042  -0.00001  -0.04676  -0.04676  -2.47523
   D100       2.99662  -0.00079  -0.00001  -0.04490  -0.04492   2.95170
   D101      -0.18210  -0.00056  -0.00001  -0.04841  -0.04842  -0.23052
   D102      -1.30863  -0.00011  -0.00002  -0.04635  -0.04638  -1.35501
   D103       1.79583   0.00012  -0.00002  -0.04986  -0.04988   1.74595
         Item               Value     Threshold  Converged?
 Maximum Force            0.006332     0.000450     NO 
 RMS     Force            0.001002     0.000300     NO 
 Maximum Displacement     0.319854     0.001800     NO 
 RMS     Displacement     0.097910     0.001200     NO 
 Predicted change in Energy=-1.475090D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 23 20:34:36 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.903582   -0.080661    0.490476
      2          6           0       -4.224923   -0.845712    0.278672
      3          6           0       -5.454487    0.023686    0.517872
      4          1           0       -5.403686    0.519343    1.482954
      5          1           0       -6.342618   -0.599903    0.510498
      6          1           0       -5.569414    0.780267   -0.249003
      7          6           0       -4.289233   -1.555717   -1.070351
      8          1           0       -3.432601   -2.200793   -1.246765
      9          1           0       -4.351349   -0.844591   -1.888967
     10          1           0       -5.173387   -2.182638   -1.111773
     11          6           0       -2.477428    0.839002   -0.633332
     12          8           0       -1.325522    0.903958   -1.011143
     13          7           0       -1.761816   -0.974553    0.758679
     14          1           0       -1.783497   -1.278167    1.719873
     15          1           0       -1.839217   -1.810111    0.195312
     16         29           0       -0.024814   -0.069779    0.321391
     17          1           0        4.903787   -0.407154    0.228071
     18          1           0        4.678140    2.050878    0.003522
     19          1           0        3.961012    1.848284   -1.591678
     20          6           0        4.628965    1.397558   -0.862487
     21          6           0        4.180863   -0.006965   -0.475854
     22          1           0        3.454973   -0.569662   -2.454296
     23          6           0        4.133116   -0.933444   -1.686242
     24          1           0        3.833797   -1.942653   -1.419545
     25          8           0        3.379220   -1.995142    1.377770
     26          6           0        2.850159    0.043725    0.289984
     27          1           0        5.616519    1.358500   -1.309596
     28          7           0        1.707837    0.576307   -0.472011
     29          6           0        2.419319   -1.287415    0.862238
     30          8           0        1.258499   -1.641993    0.875747
     31          1           0        3.032661   -2.801359    1.769398
     32          1           0        5.117288   -0.992940   -2.138161
     33         17           0       -0.002353    1.387047    2.215675
     34          1           0       -4.214410   -1.604491    1.058273
     35          1           0       -3.008215    0.568365    1.355886
     36          8           0       -3.419376    1.582352   -1.131399
     37          1           0       -3.064382    2.167451   -1.806682
     38          1           0        2.978181    0.683486    1.160163
     39          1           0        1.731907    1.584411   -0.481200
     40          1           0        1.758544    0.277234   -1.435709
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.541463   0.000000
     3  C    2.553186   1.524761   0.000000
     4  H    2.756000   2.168676   1.086113   0.000000
     5  H    3.478071   2.144480   1.085216   1.754986   0.000000
     6  H    2.897358   2.174834   1.083384   1.759324   1.754866
     7  C    2.555778   1.525813   2.524833   3.473795   2.762074
     8  H    2.791564   2.188830   3.485725   4.328474   3.757528
     9  H    2.888142   2.171322   2.786340   3.786500   3.127691
    10  H    3.483896   2.149487   2.757286   3.753179   2.550277
    11  C    1.513383   2.593019   3.294373   3.625443   4.280010
    12  O    2.390524   3.623740   4.490114   4.795818   5.454194
    13  N    1.474655   2.512749   3.832792   4.002439   4.602793
    14  H    2.049398   2.867864   4.076248   4.048820   4.765314
    15  H    2.052070   2.574608   4.066575   4.448574   4.673816
    16  Cu   2.883750   4.271395   5.434031   5.534308   6.342826
    17  H    7.818597   9.139378  10.371280  10.424832  11.251601
    18  H    7.890696   9.366454  10.346216  10.304248  11.346398
    19  H    7.428246   8.818466   9.819928   9.945703  10.797108
    20  C    7.794544   9.204664  10.269807  10.340525  11.236128
    21  C    7.150426   8.481158   9.686506   9.796811  10.586223
    22  H    7.024387   8.156354   9.410862   9.755188  10.236390
    23  C    7.414881   8.586350   9.884147  10.154063  10.708778
    24  H    7.246204   8.308441   9.689804   9.990847  10.444494
    25  O    6.627679   7.768668   9.102169   9.136364   9.859664
    26  C    5.758577   7.130780   8.307797   8.353164   9.217919
    27  H    8.826300  10.209561  11.299936  11.399449  12.254347
    28  N    4.756383   6.146813   7.251493   7.375561   8.195036
    29  C    5.470626   6.684431   7.989644   8.052893   8.795904
    30  O    4.461963   5.573014   6.925803   7.030277   7.680907
    31  H    6.654083   7.662855   9.032103   9.070891   9.712213
    32  H    8.489779   9.650890  10.947624  11.228997  11.768573
    33  Cl   3.680708   5.154347   5.870865   5.519438   6.859632
    34  H    2.088713   1.087950   2.116786   2.470911   2.416303
    35  H    1.086792   2.154155   2.642573   2.399339   3.632874
    36  O    2.379523   2.921078   3.048149   3.449973   4.000425
    37  H    3.218198   3.843788   3.963822   4.360081   4.875900
    38  H    5.968881   7.416211   8.482793   8.389686   9.431142
    39  H    5.020396   6.478173   7.421474   7.477229   8.423339
    40  H    5.057045   6.324713   7.477205   7.737878   8.377704
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.787525   0.000000
     8  H    3.801082   1.086768   0.000000
     9  H    2.610235   1.086135   1.759491   0.000000
    10  H    3.111273   1.084655   1.746107   1.752184   0.000000
    11  C    3.116334   3.034518   3.244844   2.814726   4.077673
    12  O    4.313557   3.851894   3.759625   3.603280   4.933890
    13  N    4.311916   3.173475   2.883920   3.705753   4.073927
    14  H    4.737805   3.760466   3.517346   4.450346   4.508619
    15  H    4.563095   2.769332   2.184282   3.404005   3.600547
    16  Cu   5.638308   4.725487   4.314319   4.919850   5.746820
    17  H   10.551090   9.355037   8.653764   9.504248  10.319736
    18  H   10.329113   9.724942   9.242512   9.669381  10.780498
    19  H    9.683618   8.940109   8.436794   8.742728   9.995794
    20  C   10.235446   9.396771   8.836552   9.312730  10.438681
    21  C    9.784636   8.631025   7.960654   8.688909   9.624965
    22  H    9.387501   7.928451   7.180347   7.831593   8.879902
    23  C    9.956985   8.467734   7.683709   8.487352   9.407524
    24  H    9.859252   8.139735   7.273034   8.271803   9.015636
    25  O    9.509329   8.061735   7.302833   8.470953   8.909549
    26  C    8.468897   7.441751   6.846352   7.576190   8.443869
    27  H   11.250969  10.328302   9.724149  10.224856  11.357855
    28  N    7.283524   6.392839   5.893779   6.382825   7.441259
    29  C    8.326466   6.986527   6.287060   7.321692   7.896033
    30  O    7.331631   5.879803   5.179163   6.304752   6.753643
    31  H    9.534027   7.951474   7.159436   8.469721   8.719128
    32  H   10.996308   9.483648   8.680674   9.473078  10.409941
    33  Cl   6.118414   6.151030   6.052081   6.382951   7.110145
    34  H    3.038433   2.130497   2.505993   3.046707   2.441924
    35  H    3.029903   3.469778   3.823890   3.785436   4.283145
    36  O    2.458582   3.256970   3.784927   2.707865   4.153564
    37  H    3.259728   3.988035   4.419350   3.276500   4.884064
    38  H    8.663515   7.924931   7.430376   8.084196   8.934452
    39  H    7.349140   6.816277   6.448721   6.699841   7.891222
    40  H    7.440449   6.329993   5.755372   6.228542   7.362580
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214021   0.000000
    13  N    2.395574   2.617523   0.000000
    14  H    3.240605   3.525601   1.008239   0.000000
    15  H    2.848115   3.014231   1.010708   1.615659   0.000000
    16  Cu   2.784366   2.101346   2.006742   2.551259   2.517282
    17  H    7.535068   6.485288   6.710718   6.906801   6.887486
    18  H    7.285353   6.195880   7.155174   7.468678   7.577596
    19  H    6.587153   5.401501   6.800246   7.330787   7.086596
    20  C    7.131993   5.976760   7.006937   7.412675   7.296949
    21  C    6.713665   5.606835   6.146196   6.481571   6.320061
    22  H    6.363460   5.206475   6.140197   6.735520   6.048767
    23  C    6.924556   5.799012   6.381971   6.835698   6.322781
    24  H    6.941707   5.906655   6.082168   6.469272   5.899867
    25  O    6.810083   6.020489   5.277795   5.223479   5.353927
    26  C    5.465177   4.457494   4.746249   5.026206   5.043404
    27  H    8.138746   6.963305   8.010039   8.419616   8.239712
    28  N    4.196603   3.098272   3.994779   4.520270   4.326882
    29  C    5.544052   4.726047   4.194103   4.289439   4.342020
    30  O    4.731787   4.088935   3.095397   3.177839   3.176020
    31  H    7.027547   6.360389   5.229319   5.051528   5.214932
    32  H    7.956145   6.810154   7.464187   7.911170   7.382807
    33  Cl   3.813553   3.520867   3.285681   3.243711   4.204492
    34  H    3.442279   4.349767   2.549862   2.540382   2.535453
    35  H    2.076527   2.923509   2.071416   2.245463   2.893205
    36  O    1.299195   2.204292   3.585758   4.357571   3.970625
    37  H    1.867095   2.291927   4.260275   5.094070   4.618442
    38  H    5.744952   4.825458   5.037643   5.180244   5.509654
    39  H    4.277532   3.176749   4.504630   5.039558   4.973266
    40  H    4.347741   3.175611   4.333041   4.992297   4.467788
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.941015   0.000000
    18  H    5.168752   2.478561   0.000000
    19  H    4.819295   3.047509   1.760675   0.000000
    20  C    5.021186   2.126459   1.085918   1.086754   0.000000
    21  C    4.281035   1.085486   2.170669   2.176085   1.524128
    22  H    4.479200   3.052959   3.795291   2.616610   2.789635
    23  C    4.697328   2.129673   3.472539   2.788650   2.521508
    24  H    4.628973   2.493446   4.322768   3.796975   3.478450
    25  O    4.050976   2.483509   4.466098   4.891628   4.253355
    26  C    2.877384   2.103452   2.729878   2.833915   2.514996
    27  H    6.043570   2.447435   1.756196   1.749332   1.084755
    28  N    2.012211   3.416343   3.350103   2.819286   3.059398
    29  C    2.783692   2.711016   4.121149   4.269792   3.881532
    30  O    2.103821   3.902875   5.108034   5.057054   4.860079
    31  H    4.348149   3.407200   5.419421   5.811871   5.206333
    32  H    5.774326   2.446994   3.747597   3.115794   2.753231
    33  Cl   2.389803   5.589269   5.219320   5.515155   5.560962
    34  H    4.522284   9.233870   9.672211   9.261826   9.534511
    35  H    3.221505   8.051297   7.943978   7.674402   7.995953
    36  O    4.045144   8.664948   8.190075   7.399507   8.054953
    37  H    4.332767   8.617455   7.952174   7.035926   7.789213
    38  H    3.207635   2.401301   2.469299   3.145685   2.706677
    39  H    2.542944   3.811852   3.022057   2.504336   2.928010
    40  H    2.527486   3.623410   3.706917   2.709868   3.134170
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.181232   0.000000
    23  C    1.525018   1.087255   0.000000
    24  H    2.181260   1.760489   1.085921   0.000000
    25  O    2.833972   4.089310   3.329224   2.834495   0.000000
    26  C    1.536180   2.876301   2.550746   2.799237   2.370688
    27  H    2.149588   3.114551   2.755966   3.753371   4.845034
    28  N    2.540881   2.880135   3.104140   3.429678   3.581558
    29  C    2.555989   3.547836   3.091464   2.763443   1.299254
    30  O    3.611143   4.130808   3.915259   3.462791   2.207758
    31  H    3.764061   4.795665   4.079406   3.398316   0.960968
    32  H    2.147627   1.744248   1.084604   1.750918   4.048093
    33  Cl   5.165936   6.131103   6.140988   6.246421   4.855545
    34  H    8.682525   8.498732   8.812711   8.427786   7.610382
    35  H    7.441043   7.588503   7.906237   7.798805   6.882687
    36  O    7.792259   7.323789   7.979801   8.069524   8.081788
    37  H    7.680675   7.100224   7.837987   8.039136   8.305897
    38  H    2.144695   3.855129   3.471362   3.779362   2.717210
    39  H    2.920598   3.391473   3.682054   4.211724   4.356903
    40  H    2.621015   2.152352   2.677144   3.038887   3.963073
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.455435   0.000000
    28  N    1.472813   4.073226   0.000000
    29  C    1.511632   4.683996   2.399977   0.000000
    30  O    2.391265   5.724598   2.634239   1.213842   0.000000
    31  H    3.211927   5.784544   4.264704   1.868462   2.300085
    32  H    3.480005   2.542640   4.106452   4.045756   4.939146
    33  Cl   3.694540   6.633255   3.287203   3.853444   3.544043
    34  H    7.294863  10.537233   6.493894   6.644196   5.476081
    35  H    5.977621   9.061741   5.057907   5.757234   4.829190
    36  O    6.610203   9.040424   5.266425   6.804448   6.025575
    37  H    6.624803   8.732671   5.204533   7.009295   6.355674
    38  H    1.087610   3.676436   2.071051   2.070154   2.906209
    39  H    2.054002   3.978377   1.008433   3.244187   3.532011
    40  H    2.055277   4.008617   1.010312   2.857501   3.045703
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.783834   0.000000
    33  Cl   5.191648   7.129582   0.000000
    34  H    7.379582   9.882903   5.294365   0.000000
    35  H    6.929518   8.981639   3.231824   2.502955   0.000000
    36  O    8.322279   8.973313   4.787180   3.947494   2.717316
    37  H    8.640101   8.777111   5.115116   4.874226   3.544300
    38  H    3.538117   4.273771   3.239242   7.548416   5.990701
    39  H    5.098247   4.566077   3.212436   6.920821   5.184206
    40  H    4.623183   3.658954   4.202981   6.740699   5.531705
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961441   0.000000
    38  H    6.854776   6.893250   0.000000
    39  H    5.192156   5.010113   2.249208   0.000000
    40  H    5.348532   5.193377   2.896740   1.618799   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.48D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.836423   -0.238751    0.205170
      2          6           0       -4.138124   -0.779703   -0.418572
      3          6           0       -5.389186   -0.203467    0.235410
      4          1           0       -5.357869   -0.320407    1.314755
      5          1           0       -6.262760   -0.732670   -0.131340
      6          1           0       -5.514861    0.848596    0.009378
      7          6           0       -4.174807   -0.630465   -1.936626
      8          1           0       -3.302216   -1.059412   -2.422069
      9          1           0       -4.246212    0.412906   -2.229826
     10          1           0       -5.044043   -1.143646   -2.333552
     11          6           0       -2.421881    1.153742   -0.218442
     12          8           0       -1.268605    1.432563   -0.475465
     13          7           0       -1.676863   -1.116070   -0.040470
     14          1           0       -1.699735   -1.899024    0.594359
     15          1           0       -1.730412   -1.504393   -0.972064
     16         29           0        0.042674   -0.095127    0.126502
     17          1           0        4.978302   -0.254381   -0.040352
     18          1           0        4.698527    1.917597    1.120467
     19          1           0        3.999721    2.616489   -0.336653
     20          6           0        4.671598    1.848418    0.037089
     21          6           0        4.252411    0.456807   -0.421894
     22          1           0        3.556303    1.066026   -2.397258
     23          6           0        4.236054    0.349272   -1.943029
     24          1           0        3.957600   -0.644214   -2.281662
     25          8           0        3.480706   -2.234759    0.015533
     26          6           0        2.914471    0.058291    0.219158
     27          1           0        5.663530    2.076212   -0.338243
     28          7           0        1.766775    0.905915   -0.146228
     29          6           0        2.509298   -1.374026   -0.044160
     30          8           0        1.356799   -1.694123   -0.250789
     31          1           0        3.149337   -3.128284   -0.108034
     32          1           0        5.225113    0.562607   -2.333689
     33         17           0        0.015868    0.078146    2.509864
     34          1           0       -4.116889   -1.842110   -0.185175
     35          1           0       -2.963152   -0.175041    1.282666
     36          8           0       -3.376304    2.034851   -0.243601
     37          1           0       -3.029058    2.900121   -0.478327
     38          1           0        3.020498    0.114991    1.300101
     39          1           0        1.767910    1.752732    0.401345
     40          1           0        1.832439    1.187633   -1.114243
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6565927      0.1653950      0.1633776
 Leave Link  202 at Fri Jul 23 20:34:37 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2153.7824153728 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2750
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.97D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     169
 GePol: Fraction of low-weight points (<1% of avg)   =       6.15%
 GePol: Cavity surface area                          =    371.384 Ang**2
 GePol: Cavity volume                                =    401.845 Ang**3
 Leave Link  301 at Fri Jul 23 20:34:37 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.66D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 23 20:34:38 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 23 20:34:38 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999954    0.009541   -0.000789   -0.000936 Ang=   1.10 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75667029007    
 Leave Link  401 at Fri Jul 23 20:34:43 2021, MaxMem=  4294967296 cpu:        83.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22687500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2741.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.84D-15 for   1977   1490.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2741.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.21D-09 for   1946   1911.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    479.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.42D-15 for   2002    883.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2547.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.47D-16 for   2710   2558.
 E= -2905.05644694509    
 DIIS: error= 5.69D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.05644694509     IErMin= 1 ErrMin= 5.69D-03
 ErrMax= 5.69D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01
 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.69D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 Gap=     0.450 Goal=   None    Shift=    0.000
 GapD=    0.450 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.08D-03 MaxDP=3.15D-01              OVMax= 3.84D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.07D-03    CP:  9.98D-01
 E= -2905.10370009429     Delta-E=       -0.047253149194 Rises=F Damp=F
 DIIS: error= 1.17D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10370009429     IErMin= 2 ErrMin= 1.17D-03
 ErrMax= 1.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-03 BMatP= 1.28D-01
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
 Coeff-Com: -0.102D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.101D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.19D-04 MaxDP=6.30D-02 DE=-4.73D-02 OVMax= 7.83D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.66D-04    CP:  9.92D-01  1.11D+00
 E= -2905.10537281940     Delta-E=       -0.001672725114 Rises=F Damp=F
 DIIS: error= 5.63D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10537281940     IErMin= 3 ErrMin= 5.63D-04
 ErrMax= 5.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 3.86D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.63D-03
 Coeff-Com: -0.544D-01 0.422D+00 0.632D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.541D-01 0.420D+00 0.634D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=1.05D-02 DE=-1.67D-03 OVMax= 5.06D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.63D-05    CP:  9.92D-01  1.11D+00  8.64D-01
 E= -2905.10558382915     Delta-E=       -0.000211009747 Rises=F Damp=F
 DIIS: error= 4.52D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10558382915     IErMin= 4 ErrMin= 4.52D-04
 ErrMax= 4.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-04 BMatP= 1.32D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.52D-03
 Coeff-Com: -0.145D-01 0.646D-01 0.348D+00 0.602D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.144D-01 0.643D-01 0.346D+00 0.604D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.41D-05 MaxDP=3.03D-03 DE=-2.11D-04 OVMax= 1.39D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.91D-05    CP:  9.92D-01  1.11D+00  9.04D-01  9.68D-01
 E= -2905.10562561439     Delta-E=       -0.000041785248 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10562561439     IErMin= 5 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-05 BMatP= 4.01D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
 Coeff-Com:  0.258D-02-0.483D-01 0.787D-01 0.320D+00 0.647D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.258D-02-0.482D-01 0.786D-01 0.319D+00 0.648D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.68D-05 MaxDP=2.41D-03 DE=-4.18D-05 OVMax= 1.18D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.57D-05    CP:  9.92D-01  1.11D+00  9.18D-01  9.89D-01  1.02D+00
 E= -2905.10564058354     Delta-E=       -0.000014969146 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10564058354     IErMin= 6 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-06 BMatP= 6.31D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com:  0.179D-02-0.173D-01-0.101D-01 0.136D-01 0.145D+00 0.867D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.179D-02-0.173D-01-0.101D-01 0.136D-01 0.145D+00 0.867D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=3.10D-03 DE=-1.50D-05 OVMax= 1.19D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.42D-06    CP:  9.92D-01  1.11D+00  9.23D-01  1.02D+00  1.01D+00
                    CP:  1.17D+00
 E= -2905.10564857748     Delta-E=       -0.000007993939 Rises=F Damp=F
 DIIS: error= 9.18D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10564857748     IErMin= 7 ErrMin= 9.18D-05
 ErrMax= 9.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-06 BMatP= 6.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-03 0.892D-02-0.249D-01-0.921D-01-0.157D+00 0.281D+00
 Coeff-Com:  0.983D+00
 Coeff:     -0.197D-03 0.892D-02-0.249D-01-0.921D-01-0.157D+00 0.281D+00
 Coeff:      0.983D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.86D-06 MaxDP=8.04D-04 DE=-7.99D-06 OVMax= 1.60D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.95D-06    CP:  9.92D-01  1.11D+00  9.20D-01  1.03D+00  1.11D+00
                    CP:  1.46D+00  1.24D+00
 E= -2905.10565723780     Delta-E=       -0.000008660317 Rises=F Damp=F
 DIIS: error= 8.30D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10565723780     IErMin= 8 ErrMin= 8.30D-05
 ErrMax= 8.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 4.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-02 0.116D-01 0.184D-01 0.130D-01-0.688D-01-0.772D+00
 Coeff-Com: -0.242D+00 0.204D+01
 Coeff:     -0.128D-02 0.116D-01 0.184D-01 0.130D-01-0.688D-01-0.772D+00
 Coeff:     -0.242D+00 0.204D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.29D-05 MaxDP=1.33D-03 DE=-8.66D-06 OVMax= 3.48D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.99D-06    CP:  9.92D-01  1.11D+00  9.14D-01  1.06D+00  1.14D+00
                    CP:  1.75D+00  1.66D+00  2.69D+00
 E= -2905.10567258113     Delta-E=       -0.000015343334 Rises=F Damp=F
 DIIS: error= 6.27D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10567258113     IErMin= 9 ErrMin= 6.27D-05
 ErrMax= 6.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 3.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03-0.110D-01 0.350D-01 0.101D+00 0.199D+00-0.465D+00
 Coeff-Com: -0.119D+01 0.191D+00 0.214D+01
 Coeff:      0.124D-03-0.110D-01 0.350D-01 0.101D+00 0.199D+00-0.465D+00
 Coeff:     -0.119D+01 0.191D+00 0.214D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.25D-05 MaxDP=2.36D-03 DE=-1.53D-05 OVMax= 6.08D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  9.92D-01  1.11D+00  9.15D-01  1.09D+00  1.16D+00
                    CP:  2.06D+00  2.40D+00  3.00D+00  2.66D+00
 E= -2905.10568861157     Delta-E=       -0.000016030441 Rises=F Damp=F
 DIIS: error= 2.71D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10568861157     IErMin=10 ErrMin= 2.71D-05
 ErrMax= 2.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-07 BMatP= 2.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.748D-03-0.138D-01 0.161D-01 0.633D-01 0.170D+00 0.415D-01
 Coeff-Com: -0.682D+00-0.811D+00 0.141D+01 0.809D+00
 Coeff:      0.748D-03-0.138D-01 0.161D-01 0.633D-01 0.170D+00 0.415D-01
 Coeff:     -0.682D+00-0.811D+00 0.141D+01 0.809D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=1.23D-03 DE=-1.60D-05 OVMax= 3.18D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.19D-06    CP:  9.92D-01  1.11D+00  9.16D-01  1.11D+00  1.18D+00
                    CP:  2.21D+00  2.69D+00  3.00D+00  3.00D+00  1.50D+00
 E= -2905.10569163136     Delta-E=       -0.000003019785 Rises=F Damp=F
 DIIS: error= 8.00D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10569163136     IErMin=11 ErrMin= 8.00D-06
 ErrMax= 8.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 8.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-03-0.271D-02-0.313D-03 0.312D-02 0.196D-01 0.914D-01
 Coeff-Com: -0.566D-02-0.284D+00 0.504D-01 0.271D+00 0.856D+00
 Coeff:      0.231D-03-0.271D-02-0.313D-03 0.312D-02 0.196D-01 0.914D-01
 Coeff:     -0.566D-02-0.284D+00 0.504D-01 0.271D+00 0.856D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.69D-06 MaxDP=2.65D-04 DE=-3.02D-06 OVMax= 7.17D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  9.92D-01  1.11D+00  9.16D-01  1.11D+00  1.19D+00
                    CP:  2.21D+00  2.74D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.32D+00
 E= -2905.10569181970     Delta-E=       -0.000000188343 Rises=F Damp=F
 DIIS: error= 4.41D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10569181970     IErMin=12 ErrMin= 4.41D-06
 ErrMax= 4.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 1.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-03 0.221D-02-0.254D-02-0.133D-01-0.269D-01-0.489D-03
 Coeff-Com:  0.144D+00 0.114D+00-0.292D+00-0.109D+00 0.232D+00 0.951D+00
 Coeff:     -0.102D-03 0.221D-02-0.254D-02-0.133D-01-0.269D-01-0.489D-03
 Coeff:      0.144D+00 0.114D+00-0.292D+00-0.109D+00 0.232D+00 0.951D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=2.46D-04 DE=-1.88D-07 OVMax= 2.60D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.19D-07    CP:  9.92D-01  1.11D+00  9.17D-01  1.11D+00  1.20D+00
                    CP:  2.20D+00  2.81D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.38D+00  1.19D+00
 E= -2905.10569185364     Delta-E=       -0.000000033937 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10569185364     IErMin=13 ErrMin= 3.67D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-09 BMatP= 2.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.446D-04 0.678D-03-0.107D-04-0.312D-02-0.490D-02-0.182D-01
 Coeff-Com:  0.253D-01 0.595D-01-0.570D-01-0.577D-01-0.621D-01 0.254D+00
 Coeff-Com:  0.863D+00
 Coeff:     -0.446D-04 0.678D-03-0.107D-04-0.312D-02-0.490D-02-0.182D-01
 Coeff:      0.253D-01 0.595D-01-0.570D-01-0.577D-01-0.621D-01 0.254D+00
 Coeff:      0.863D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.32D-07 MaxDP=4.75D-05 DE=-3.39D-08 OVMax= 8.53D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.68D-07    CP:  9.92D-01  1.11D+00  9.17D-01  1.11D+00  1.20D+00
                    CP:  2.19D+00  2.83D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.41D+00  1.25D+00  1.10D+00
 E= -2905.10569186434     Delta-E=       -0.000000010705 Rises=F Damp=F
 DIIS: error= 3.37D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10569186434     IErMin=14 ErrMin= 3.37D-06
 ErrMax= 3.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 8.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-04-0.439D-03 0.476D-03 0.261D-02 0.452D-02 0.107D-02
 Coeff-Com: -0.259D-01-0.235D-01 0.542D-01 0.223D-01-0.378D-01-0.217D+00
 Coeff-Com: -0.144D-01 0.123D+01
 Coeff:      0.205D-04-0.439D-03 0.476D-03 0.261D-02 0.452D-02 0.107D-02
 Coeff:     -0.259D-01-0.235D-01 0.542D-01 0.223D-01-0.378D-01-0.217D+00
 Coeff:     -0.144D-01 0.123D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.27D-07 MaxDP=3.77D-05 DE=-1.07D-08 OVMax= 7.41D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  9.92D-01  1.11D+00  9.17D-01  1.11D+00  1.20D+00
                    CP:  2.19D+00  2.82D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.42D+00  1.29D+00  1.16D+00  1.66D+00
 E= -2905.10569187443     Delta-E=       -0.000000010085 Rises=F Damp=F
 DIIS: error= 2.85D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10569187443     IErMin=15 ErrMin= 2.85D-06
 ErrMax= 2.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 4.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-04-0.180D-03-0.141D-03 0.564D-03 0.562D-03 0.963D-02
 Coeff-Com: -0.174D-02-0.214D-01 0.704D-02 0.251D-01 0.376D-01-0.113D+00
 Coeff-Com: -0.594D+00-0.401D+00 0.205D+01
 Coeff:      0.154D-04-0.180D-03-0.141D-03 0.564D-03 0.562D-03 0.963D-02
 Coeff:     -0.174D-02-0.214D-01 0.704D-02 0.251D-01 0.376D-01-0.113D+00
 Coeff:     -0.594D+00-0.401D+00 0.205D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.01D-07 MaxDP=6.73D-05 DE=-1.01D-08 OVMax= 1.37D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  9.92D-01  1.11D+00  9.17D-01  1.11D+00  1.20D+00
                    CP:  2.19D+00  2.82D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.43D+00  1.32D+00  1.37D+00  2.90D+00  2.09D+00
 E= -2905.10569188903     Delta-E=       -0.000000014608 Rises=F Damp=F
 DIIS: error= 1.95D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10569188903     IErMin=16 ErrMin= 1.95D-06
 ErrMax= 1.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 3.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-04 0.371D-03-0.496D-03-0.236D-02-0.402D-02 0.171D-02
 Coeff-Com:  0.227D-01 0.152D-01-0.462D-01-0.129D-01 0.390D-01 0.171D+00
 Coeff-Com: -0.102D+00-0.115D+01 0.517D+00 0.155D+01
 Coeff:     -0.161D-04 0.371D-03-0.496D-03-0.236D-02-0.402D-02 0.171D-02
 Coeff:      0.227D-01 0.152D-01-0.462D-01-0.129D-01 0.390D-01 0.171D+00
 Coeff:     -0.102D+00-0.115D+01 0.517D+00 0.155D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.29D-07 MaxDP=7.74D-05 DE=-1.46D-08 OVMax= 1.47D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.19D-07    CP:  9.92D-01  1.11D+00  9.17D-01  1.11D+00  1.20D+00
                    CP:  2.20D+00  2.82D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.44D+00  1.31D+00  1.48D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00
 E= -2905.10569189845     Delta-E=       -0.000000009420 Rises=F Damp=F
 DIIS: error= 9.96D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10569189845     IErMin=17 ErrMin= 9.96D-07
 ErrMax= 9.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-10 BMatP= 1.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.498D-05 0.909D-04-0.569D-04-0.438D-03-0.595D-03-0.263D-02
 Coeff-Com:  0.297D-02 0.775D-02-0.849D-02-0.107D-01 0.698D-03 0.118D+00
 Coeff-Com:  0.287D+00-0.193D+00-0.997D+00 0.579D+00 0.122D+01
 Coeff:     -0.498D-05 0.909D-04-0.569D-04-0.438D-03-0.595D-03-0.263D-02
 Coeff:      0.297D-02 0.775D-02-0.849D-02-0.107D-01 0.698D-03 0.118D+00
 Coeff:      0.287D+00-0.193D+00-0.997D+00 0.579D+00 0.122D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.09D-07 MaxDP=4.43D-05 DE=-9.42D-09 OVMax= 1.02D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.20D-07    CP:  9.92D-01  1.11D+00  9.16D-01  1.11D+00  1.20D+00
                    CP:  2.20D+00  2.82D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.44D+00  1.30D+00  1.48D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.55D+00
 E= -2905.10569190130     Delta-E=       -0.000000002844 Rises=F Damp=F
 DIIS: error= 2.75D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10569190130     IErMin=18 ErrMin= 2.75D-07
 ErrMax= 2.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-11 BMatP= 6.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.324D-05-0.762D-04 0.818D-04 0.605D-03 0.538D-03-0.224D-03
 Coeff-Com: -0.474D-02-0.264D-02 0.918D-02 0.253D-02-0.870D-02-0.324D-01
 Coeff-Com:  0.342D-01 0.239D+00-0.126D+00-0.343D+00 0.303D-01 0.120D+01
 Coeff:      0.324D-05-0.762D-04 0.818D-04 0.605D-03 0.538D-03-0.224D-03
 Coeff:     -0.474D-02-0.264D-02 0.918D-02 0.253D-02-0.870D-02-0.324D-01
 Coeff:      0.342D-01 0.239D+00-0.126D+00-0.343D+00 0.303D-01 0.120D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.07D-05 DE=-2.84D-09 OVMax= 2.79D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.24D-08    CP:  9.92D-01  1.11D+00  9.16D-01  1.11D+00  1.20D+00
                    CP:  2.21D+00  2.82D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.44D+00  1.29D+00  1.48D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.69D+00  1.17D+00
 E= -2905.10569190160     Delta-E=       -0.000000000297 Rises=F Damp=F
 DIIS: error= 9.41D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10569190160     IErMin=19 ErrMin= 9.41D-08
 ErrMax= 9.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 9.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-05-0.280D-04 0.377D-04 0.229D-03 0.195D-03 0.333D-04
 Coeff-Com: -0.170D-02-0.109D-02 0.362D-02 0.156D-02-0.488D-02-0.274D-01
 Coeff-Com: -0.237D-01 0.110D+00 0.966D-01-0.211D+00-0.159D+00 0.460D+00
 Coeff-Com:  0.757D+00
 Coeff:      0.102D-05-0.280D-04 0.377D-04 0.229D-03 0.195D-03 0.333D-04
 Coeff:     -0.170D-02-0.109D-02 0.362D-02 0.156D-02-0.488D-02-0.274D-01
 Coeff:     -0.237D-01 0.110D+00 0.966D-01-0.211D+00-0.159D+00 0.460D+00
 Coeff:      0.757D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.52D-08 MaxDP=4.39D-06 DE=-2.97D-10 OVMax= 4.88D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.52D-08    CP:  9.92D-01  1.11D+00  9.16D-01  1.11D+00  1.20D+00
                    CP:  2.21D+00  2.82D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.44D+00  1.29D+00  1.49D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.71D+00  1.21D+00  1.19D+00
 E= -2905.10569190164     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 9.01D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10569190164     IErMin=20 ErrMin= 9.01D-08
 ErrMax= 9.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-12 BMatP= 2.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-06 0.344D-05 0.682D-05-0.480D-04 0.382D-04-0.364D-04
 Coeff-Com:  0.280D-03 0.126D-03-0.356D-03 0.155D-03-0.325D-03-0.527D-02
 Coeff-Com: -0.203D-01-0.109D-01 0.746D-01-0.170D-02-0.761D-01-0.122D+00
 Coeff-Com:  0.327D+00 0.835D+00
 Coeff:     -0.171D-06 0.344D-05 0.682D-05-0.480D-04 0.382D-04-0.364D-04
 Coeff:      0.280D-03 0.126D-03-0.356D-03 0.155D-03-0.325D-03-0.527D-02
 Coeff:     -0.203D-01-0.109D-01 0.746D-01-0.170D-02-0.761D-01-0.122D+00
 Coeff:      0.327D+00 0.835D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.69D-08 MaxDP=2.56D-06 DE=-4.91D-11 OVMax= 2.26D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10569190171     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 8.15D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10569190171     IErMin=20 ErrMin= 8.15D-08
 ErrMax= 8.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 9.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.519D-05-0.790D-05-0.759D-04-0.825D-05 0.122D-04 0.523D-03
 Coeff-Com:  0.119D-03-0.102D-02-0.296D-03 0.195D-02 0.733D-02 0.230D-02
 Coeff-Com: -0.343D-01-0.198D-01 0.685D-01 0.370D-01-0.173D+00-0.199D+00
 Coeff-Com:  0.159D+00 0.115D+01
 Coeff:      0.519D-05-0.790D-05-0.759D-04-0.825D-05 0.122D-04 0.523D-03
 Coeff:      0.119D-03-0.102D-02-0.296D-03 0.195D-02 0.733D-02 0.230D-02
 Coeff:     -0.343D-01-0.198D-01 0.685D-01 0.370D-01-0.173D+00-0.199D+00
 Coeff:      0.159D+00 0.115D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.13D-08 MaxDP=5.32D-06 DE=-6.09D-11 OVMax= 1.82D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.03D-08    CP:  1.00D+00
 E= -2905.10569190155     Delta-E=        0.000000000158 Rises=F Damp=F
 DIIS: error= 6.93D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10569190171     IErMin=20 ErrMin= 6.93D-08
 ErrMax= 6.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 3.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.593D-05 0.105D-04-0.427D-04 0.228D-04 0.201D-04-0.210D-04
 Coeff-Com: -0.122D-03-0.161D-03 0.872D-03 0.424D-02 0.992D-02-0.831D-03
 Coeff-Com: -0.404D-01 0.147D-01 0.425D-01 0.199D-01-0.196D+00-0.359D+00
 Coeff-Com:  0.279D+00 0.123D+01
 Coeff:     -0.593D-05 0.105D-04-0.427D-04 0.228D-04 0.201D-04-0.210D-04
 Coeff:     -0.122D-03-0.161D-03 0.872D-03 0.424D-02 0.992D-02-0.831D-03
 Coeff:     -0.404D-01 0.147D-01 0.425D-01 0.199D-01-0.196D+00-0.359D+00
 Coeff:      0.279D+00 0.123D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=3.43D-06 DE= 1.58D-10 OVMax= 1.74D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.61D-09    CP:  1.00D+00  1.59D+00
 E= -2905.10569190160     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 5.47D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10569190171     IErMin=20 ErrMin= 5.47D-08
 ErrMax= 5.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 2.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-04-0.239D-04 0.992D-05-0.103D-03 0.486D-04 0.303D-03
 Coeff-Com:  0.374D-04-0.139D-02-0.461D-02-0.341D-02 0.164D-01 0.245D-01
 Coeff-Com: -0.417D-01-0.324D-01 0.877D-01 0.166D+00 0.317D-01-0.738D+00
 Coeff-Com: -0.388D+00 0.188D+01
 Coeff:      0.194D-04-0.239D-04 0.992D-05-0.103D-03 0.486D-04 0.303D-03
 Coeff:      0.374D-04-0.139D-02-0.461D-02-0.341D-02 0.164D-01 0.245D-01
 Coeff:     -0.417D-01-0.324D-01 0.877D-01 0.166D+00 0.317D-01-0.738D+00
 Coeff:     -0.388D+00 0.188D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=2.61D-06 DE=-5.09D-11 OVMax= 1.99D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  1.64D+00  2.09D+00
 E= -2905.10569190166     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 3.50D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10569190171     IErMin=20 ErrMin= 3.50D-08
 ErrMax= 3.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-13 BMatP= 1.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-04 0.162D-04-0.394D-04-0.889D-04 0.193D-03 0.169D-03
 Coeff-Com: -0.523D-03-0.351D-02-0.601D-02 0.719D-02 0.210D-01-0.185D-01
 Coeff-Com: -0.227D-01 0.261D-01 0.999D-01 0.121D+00-0.255D+00-0.537D+00
 Coeff-Com:  0.198D+00 0.137D+01
 Coeff:      0.218D-04 0.162D-04-0.394D-04-0.889D-04 0.193D-03 0.169D-03
 Coeff:     -0.523D-03-0.351D-02-0.601D-02 0.719D-02 0.210D-01-0.185D-01
 Coeff:     -0.227D-01 0.261D-01 0.999D-01 0.121D+00-0.255D+00-0.537D+00
 Coeff:      0.198D+00 0.137D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.30D-09 MaxDP=6.63D-07 DE=-5.82D-11 OVMax= 1.65D-06

 Error on total polarization charges =  0.01672
 SCF Done:  E(UBHandHLYP) =  -2905.10569190     A.U. after   24 cycles
            NFock= 24  Conv=0.63D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900714910634D+03 PE=-1.118187851955D+04 EE= 3.222275501647D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Fri Jul 23 20:46:02 2021, MaxMem=  4294967296 cpu:     10835.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10029139D+03


 **** Warning!!: The largest beta MO coefficient is  0.99941663D+02

 Leave Link  801 at Fri Jul 23 20:46:02 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 23 20:46:04 2021, MaxMem=  4294967296 cpu:        19.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 23 20:46:04 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 23 21:00:08 2021, MaxMem=  4294967296 cpu:     13484.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 1.91D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.56D+01 5.60D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.73D-01 8.94D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.74D-03 9.63D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.24D-05 1.24D-03.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.15D-07 7.72D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.93D-09 3.66D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.85D-11 4.14D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.76D-13 3.90D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.11D-14 5.06D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.38D-15 2.18D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 2.99D-15 3.22D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.26D-15 1.51D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 7.46D-15 5.23D-09.
      2 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 1.68D-15 2.19D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   880 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.93 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 24 23:24:58 2021, MaxMem=  4294967296 cpu:     79555.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Sat Jul 24 23:25:46 2021, MaxMem=  4294967296 cpu:       549.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 24 23:25:46 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 24 23:38:35 2021, MaxMem=  4294967296 cpu:      9146.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.35833416D-01-4.46143890D-01-3.51833991D+00
 Polarizability= 2.45154607D+02 1.98811771D+00 2.06619280D+02
                -1.38511061D+00 1.13540244D+00 1.99001423D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000242099   -0.000279370   -0.000512299
      2        6          -0.000075797   -0.000010415   -0.000094452
      3        6           0.000022144    0.000043276   -0.000002078
      4        1          -0.000000566   -0.000045630   -0.000015291
      5        1          -0.000001067   -0.000002649   -0.000034766
      6        1           0.000001953    0.000011149   -0.000023456
      7        6          -0.000025602    0.000030630    0.000086522
      8        1          -0.000038359    0.000025393   -0.000054839
      9        1          -0.000007128   -0.000034753    0.000017244
     10        1           0.000029725   -0.000023447    0.000018073
     11        6          -0.000598578    0.000083282    0.000042331
     12        8           0.000084025    0.000174450   -0.000193910
     13        7           0.000225270   -0.000351162   -0.001047014
     14        1          -0.000225666    0.000643626    0.000162284
     15        1          -0.000038261   -0.000583645    0.000511984
     16       29           0.000117304    0.000624470    0.000983224
     17        1          -0.000018703    0.000008183    0.000023076
     18        1           0.000007702    0.000016235   -0.000005203
     19        1           0.000058910    0.000011455   -0.000077858
     20        6          -0.000026289    0.000034639    0.000011010
     21        6           0.000081002   -0.000020019    0.000009927
     22        1          -0.000021966   -0.000037887   -0.000100295
     23        6          -0.000031437   -0.000018082   -0.000091107
     24        1           0.000021630   -0.000022976    0.000002129
     25        8          -0.000164683    0.000063171   -0.000212262
     26        6           0.000370339   -0.000298579   -0.000174793
     27        1          -0.000003221    0.000007312    0.000010594
     28        7          -0.000194832   -0.000083842   -0.000046009
     29        6           0.000527632    0.000008282    0.000023941
     30        8          -0.000114169   -0.000023593   -0.000064995
     31        1          -0.000076739   -0.000166821    0.000059926
     32        1          -0.000010943    0.000002163   -0.000000571
     33       17           0.000064779    0.000422498    0.000530200
     34        1           0.000008939    0.000045437    0.000029199
     35        1           0.000165651   -0.000021640    0.000067349
     36        8           0.000211888   -0.000207073   -0.000009520
     37        1          -0.000033863   -0.000040955    0.000090378
     38        1          -0.000173977   -0.000126652   -0.000118101
     39        1           0.000274390   -0.000378308    0.000328947
     40        1          -0.000149340    0.000521846   -0.000129519
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001047014 RMS     0.000235765
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 24 23:38:35 2021, MaxMem=  4294967296 cpu:         5.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001653562 RMS     0.000250077
 Search for a local minimum.
 Step number   4 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25008D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.52D-03 DEPred=-1.48D-03 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 4.24D-01 DXNew= 2.5227D-01 1.2734D+00
 Trust test= 1.03D+00 RLast= 4.24D-01 DXMaxT set to 2.52D-01
 ITU=  1  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00007   0.00090   0.00161   0.00188   0.00226
     Eigenvalues ---    0.00282   0.00314   0.00429   0.00529   0.00728
     Eigenvalues ---    0.00881   0.01379   0.01920   0.01969   0.02011
     Eigenvalues ---    0.02822   0.03277   0.03631   0.03731   0.03780
     Eigenvalues ---    0.03894   0.04036   0.04083   0.04376   0.04464
     Eigenvalues ---    0.04526   0.04584   0.04682   0.04736   0.04789
     Eigenvalues ---    0.04823   0.04868   0.04906   0.04925   0.04964
     Eigenvalues ---    0.04971   0.05048   0.05203   0.05502   0.05858
     Eigenvalues ---    0.05946   0.06154   0.06221   0.07577   0.07929
     Eigenvalues ---    0.08506   0.08790   0.10324   0.10842   0.11107
     Eigenvalues ---    0.12591   0.12631   0.12917   0.12955   0.13449
     Eigenvalues ---    0.13543   0.14153   0.14257   0.15242   0.15271
     Eigenvalues ---    0.15456   0.15637   0.15994   0.16031   0.17702
     Eigenvalues ---    0.18048   0.19127   0.19202   0.19622   0.20087
     Eigenvalues ---    0.20917   0.21258   0.25702   0.25735   0.26396
     Eigenvalues ---    0.27346   0.27864   0.28363   0.30450   0.30749
     Eigenvalues ---    0.31597   0.31760   0.34150   0.34334   0.34855
     Eigenvalues ---    0.34917   0.35008   0.35015   0.35211   0.35232
     Eigenvalues ---    0.35317   0.35377   0.35585   0.35632   0.35856
     Eigenvalues ---    0.36121   0.36158   0.36226   0.36237   0.36946
     Eigenvalues ---    0.39601   0.40058   0.46633   0.46740   0.47591
     Eigenvalues ---    0.47659   0.50362   0.50796   0.54913   0.55047
     Eigenvalues ---    0.85982   0.86124   1.04470   1.08537
 Eigenvalue     1 is  -6.65D-05 should be greater than     0.000000 Eigenvector:
                          D54       D56       D51       D55       D53
   1                    0.28683   0.28403   0.28331   0.28264   0.28052
                          D52       D48       D50       D49       D59
   1                    0.27913   0.27879   0.27599   0.27460   0.15779
 RFO step:  Lambda=-9.24902863D-04 EMin=-6.65423343D-05
 Quintic linear search produced a step of  0.51807.
 Iteration  1 RMS(Cart)=  0.15046788 RMS(Int)=  0.02629637
 Iteration  2 RMS(Cart)=  0.08635797 RMS(Int)=  0.00152650
 Iteration  3 RMS(Cart)=  0.00318639 RMS(Int)=  0.00021636
 Iteration  4 RMS(Cart)=  0.00000238 RMS(Int)=  0.00021635
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00021635
 ITry= 1 IFail=0 DXMaxC= 6.81D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91294   0.00008  -0.00016   0.00197   0.00181   2.91475
    R2        2.85988  -0.00003  -0.00016  -0.00021  -0.00038   2.85950
    R3        2.78669   0.00031   0.00272  -0.00299  -0.00027   2.78642
    R4        2.05374   0.00002   0.00038   0.00061   0.00099   2.05473
    R5        2.88138  -0.00003  -0.00004  -0.00089  -0.00092   2.88046
    R6        2.88337  -0.00006   0.00007  -0.00006   0.00001   2.88338
    R7        2.05593  -0.00001  -0.00001  -0.00026  -0.00027   2.05566
    R8        2.05246  -0.00004   0.00010  -0.00038  -0.00028   2.05218
    R9        2.05076   0.00000  -0.00007   0.00023   0.00016   2.05092
   R10        2.04730   0.00002  -0.00014   0.00027   0.00012   2.04742
   R11        2.05369  -0.00003   0.00003   0.00026   0.00028   2.05398
   R12        2.05250  -0.00004  -0.00024   0.00005  -0.00019   2.05231
   R13        2.04970  -0.00001  -0.00005  -0.00005  -0.00011   2.04959
   R14        2.29417   0.00015   0.00022  -0.00246  -0.00224   2.29193
   R15        2.45512  -0.00030  -0.00126   0.00309   0.00182   2.45694
   R16        1.90530  -0.00003   0.00032  -0.00054  -0.00022   1.90507
   R17        1.90996   0.00020   0.00054  -0.00032   0.00022   1.91018
   R18        3.79219   0.00052  -0.00848   0.01437   0.00590   3.79809
   R19        3.80253   0.00037  -0.00535   0.01090   0.00553   3.80806
   R20        4.51607   0.00068  -0.03335  -0.05141  -0.08475   4.43132
   R21        2.05127   0.00000  -0.00012   0.00004  -0.00008   2.05119
   R22        2.05209   0.00000   0.00001   0.00018   0.00020   2.05228
   R23        2.05367   0.00002   0.00014  -0.00015   0.00000   2.05366
   R24        2.88018   0.00010   0.00024   0.00042   0.00066   2.88085
   R25        2.04989  -0.00001  -0.00016   0.00005  -0.00011   2.04978
   R26        2.88187   0.00019  -0.00058   0.00340   0.00283   2.88469
   R27        2.90296   0.00016  -0.00093   0.00285   0.00192   2.90488
   R28        2.05461   0.00007  -0.00004   0.00081   0.00077   2.05538
   R29        2.05209   0.00002  -0.00029   0.00031   0.00003   2.05212
   R30        2.04960  -0.00001  -0.00009   0.00007  -0.00002   2.04958
   R31        2.45523  -0.00018  -0.00169   0.00267   0.00098   2.45621
   R32        1.81597   0.00019   0.00013   0.00050   0.00062   1.81659
   R33        2.78321   0.00017   0.00266  -0.00132   0.00134   2.78455
   R34        2.85657  -0.00003   0.00013   0.00136   0.00149   2.85806
   R35        2.05528  -0.00019   0.00032  -0.00087  -0.00055   2.05474
   R36        1.90566  -0.00037  -0.00336   0.00268  -0.00068   1.90498
   R37        1.90921  -0.00004   0.00103  -0.00216  -0.00113   1.90808
   R38        2.29383   0.00011   0.00033  -0.00186  -0.00153   2.29229
   R39        1.81686  -0.00010   0.00033  -0.00086  -0.00053   1.81633
    A1        2.02745  -0.00039   0.00045  -0.00307  -0.00261   2.02484
    A2        1.96908  -0.00029  -0.00191  -0.00251  -0.00442   1.96466
    A3        1.89999   0.00018  -0.00003  -0.00140  -0.00144   1.89856
    A4        1.86021   0.00065   0.00156   0.00465   0.00621   1.86642
    A5        1.82918  -0.00002   0.00078   0.00005   0.00082   1.83000
    A6        1.86682  -0.00011  -0.00076   0.00296   0.00219   1.86901
    A7        1.96784   0.00000  -0.00084   0.00274   0.00190   1.96974
    A8        1.96987   0.00010  -0.00012  -0.00079  -0.00091   1.96896
    A9        1.81255  -0.00005   0.00016  -0.00110  -0.00093   1.81161
   A10        1.94984  -0.00009   0.00098  -0.00258  -0.00160   1.94824
   A11        1.86821   0.00004  -0.00051   0.00075   0.00024   1.86845
   A12        1.88538  -0.00001   0.00028   0.00117   0.00145   1.88683
   A13        1.94109  -0.00001  -0.00053  -0.00048  -0.00101   1.94008
   A14        1.90841  -0.00001  -0.00022  -0.00007  -0.00029   1.90813
   A15        1.95270  -0.00001   0.00034  -0.00061  -0.00027   1.95243
   A16        1.88236   0.00001  -0.00014   0.00043   0.00030   1.88266
   A17        1.89150   0.00002   0.00046   0.00092   0.00139   1.89289
   A18        1.88563   0.00000   0.00008  -0.00015  -0.00007   1.88557
   A19        1.96763   0.00007   0.00008   0.00319   0.00327   1.97091
   A20        1.94348   0.00002   0.00024  -0.00162  -0.00138   1.94209
   A21        1.91461  -0.00003  -0.00042   0.00067   0.00026   1.91486
   A22        1.88742  -0.00004   0.00018  -0.00273  -0.00255   1.88487
   A23        1.86842  -0.00003  -0.00027   0.00031   0.00004   1.86846
   A24        1.87867   0.00001   0.00018   0.00010   0.00028   1.87894
   A25        2.13033   0.00038  -0.00179   0.00510   0.00331   2.13364
   A26        2.01331  -0.00023   0.00190  -0.00733  -0.00544   2.00787
   A27        2.13887  -0.00015  -0.00010   0.00211   0.00201   2.14087
   A28        1.91695  -0.00055  -0.00304  -0.00441  -0.00708   1.90987
   A29        1.91820  -0.00044  -0.00358   0.00344   0.00028   1.91848
   A30        1.93612   0.00116   0.00521   0.01918   0.02449   1.96061
   A31        1.85542   0.00023  -0.00240  -0.00262  -0.00571   1.84971
   A32        1.94134  -0.00054  -0.01183  -0.00463  -0.01660   1.92474
   A33        1.89395   0.00010   0.01572  -0.01196   0.00319   1.89714
   A34        1.68128   0.00096   0.02814  -0.00819   0.02012   1.70140
   A35        1.67972   0.00069   0.02170  -0.00332   0.01855   1.69827
   A36        1.88958  -0.00001   0.00037  -0.00109  -0.00072   1.88886
   A37        1.94489   0.00003  -0.00009  -0.00060  -0.00069   1.94420
   A38        1.88509  -0.00002  -0.00011  -0.00041  -0.00052   1.88457
   A39        1.95164   0.00005   0.00046   0.00111   0.00157   1.95321
   A40        1.87332  -0.00005  -0.00074   0.00075   0.00000   1.87332
   A41        1.91669  -0.00002   0.00008   0.00023   0.00030   1.91699
   A42        1.88435   0.00001   0.00000  -0.00077  -0.00077   1.88358
   A43        1.88764   0.00002   0.00089  -0.00258  -0.00169   1.88595
   A44        1.83981  -0.00005  -0.00049   0.00108   0.00059   1.84040
   A45        1.94734  -0.00007   0.00042   0.00134   0.00175   1.94910
   A46        1.92915   0.00008  -0.00111  -0.00005  -0.00117   1.92799
   A47        1.96991   0.00001   0.00029   0.00081   0.00109   1.97101
   A48        1.95728   0.00013  -0.00006   0.00491   0.00485   1.96213
   A49        1.95876  -0.00003   0.00025  -0.00078  -0.00053   1.95823
   A50        1.91306  -0.00002  -0.00042  -0.00180  -0.00222   1.91084
   A51        1.88865  -0.00004   0.00014  -0.00165  -0.00151   1.88714
   A52        1.86500  -0.00004  -0.00022  -0.00058  -0.00080   1.86421
   A53        1.87702  -0.00001   0.00030  -0.00028   0.00002   1.87704
   A54        1.93078  -0.00002   0.00162  -0.00210  -0.00049   1.93030
   A55        2.01072   0.00000  -0.00168  -0.00472  -0.00639   2.00432
   A56        1.98949  -0.00008   0.00317  -0.00327  -0.00009   1.98940
   A57        1.89264   0.00007   0.00029  -0.00276  -0.00247   1.89017
   A58        1.86840  -0.00003  -0.00124   0.00621   0.00497   1.87337
   A59        1.86767  -0.00003   0.00004   0.00440   0.00442   1.87209
   A60        1.82209   0.00008  -0.00063   0.00114   0.00048   1.82257
   A61        1.92596   0.00053   0.00435   0.02153   0.02616   1.95212
   A62        1.92317  -0.00015  -0.00544   0.00277  -0.00308   1.92009
   A63        1.90104  -0.00002   0.00642  -0.01971  -0.01364   1.88739
   A64        1.92591  -0.00022   0.00045   0.00004   0.00112   1.92702
   A65        1.92573  -0.00022  -0.00134  -0.00620  -0.00736   1.91838
   A66        1.86088   0.00007  -0.00465   0.00042  -0.00492   1.85596
   A67        2.00349   0.00035   0.00111  -0.00041   0.00070   2.00419
   A68        2.14481  -0.00013   0.00045  -0.00138  -0.00093   2.14387
   A69        2.13414  -0.00022  -0.00162   0.00183   0.00021   2.13434
   A70        1.92811   0.00000   0.00159  -0.00201  -0.00042   1.92769
   A71        3.36100   0.00165   0.04983  -0.01151   0.03867   3.39967
   A72        3.14688  -0.00028  -0.00110  -0.00503  -0.00610   3.14078
    D1       -1.35969   0.00022  -0.00210  -0.01325  -0.01534  -1.37503
    D2        0.87007   0.00018  -0.00157  -0.01514  -0.01671   0.85336
    D3        2.90745   0.00019  -0.00119  -0.01479  -0.01598   2.89148
    D4        2.76830  -0.00012  -0.00298  -0.01499  -0.01797   2.75033
    D5       -1.28513  -0.00016  -0.00245  -0.01688  -0.01933  -1.30446
    D6        0.75226  -0.00015  -0.00207  -0.01653  -0.01860   0.73365
    D7        0.69891   0.00008  -0.00083  -0.01620  -0.01702   0.68188
    D8        2.92866   0.00004  -0.00030  -0.01809  -0.01839   2.91027
    D9       -1.31714   0.00005   0.00008  -0.01774  -0.01766  -1.33480
   D10       -2.40425   0.00002  -0.02052   0.03464   0.01412  -2.39013
   D11        0.77577  -0.00003  -0.02076   0.03819   0.01743   0.79320
   D12       -0.19350  -0.00010  -0.02144   0.03290   0.01146  -0.18203
   D13        2.98652  -0.00015  -0.02167   0.03645   0.01477   3.00129
   D14        1.78177   0.00003  -0.02130   0.03818   0.01688   1.79865
   D15       -1.32140  -0.00002  -0.02154   0.04173   0.02019  -1.30121
   D16       -1.37524   0.00005  -0.00418  -0.04642  -0.05053  -1.42576
   D17        0.66015  -0.00025  -0.01105  -0.05018  -0.06138   0.59877
   D18        2.75465   0.00033   0.00941  -0.05059  -0.04112   2.71353
   D19        2.66272   0.00025  -0.00461  -0.04424  -0.04876   2.61396
   D20       -1.58507  -0.00005  -0.01148  -0.04800  -0.05962  -1.64469
   D21        0.50943   0.00053   0.00898  -0.04841  -0.03936   0.47007
   D22        0.71340   0.00003  -0.00586  -0.04769  -0.05347   0.65993
   D23        2.74879  -0.00027  -0.01273  -0.05145  -0.06432   2.68447
   D24       -1.43989   0.00030   0.00773  -0.05186  -0.04407  -1.48396
   D25       -0.90854   0.00002  -0.00219  -0.01021  -0.01241  -0.92095
   D26       -2.98547   0.00001  -0.00156  -0.01041  -0.01197  -2.99744
   D27        1.20947   0.00003  -0.00174  -0.00979  -0.01153   1.19794
   D28        3.13440  -0.00005  -0.00216  -0.00923  -0.01140   3.12300
   D29        1.05747  -0.00005  -0.00153  -0.00943  -0.01096   1.04652
   D30       -1.03077  -0.00003  -0.00171  -0.00881  -0.01052  -1.04128
   D31        1.07382  -0.00002  -0.00273  -0.00967  -0.01241   1.06141
   D32       -1.00311  -0.00002  -0.00210  -0.00987  -0.01197  -1.01508
   D33       -3.09135   0.00000  -0.00228  -0.00925  -0.01153  -3.10288
   D34        0.92867  -0.00002   0.00023  -0.02289  -0.02266   0.90601
   D35       -1.19639  -0.00003  -0.00024  -0.02044  -0.02068  -1.21707
   D36        3.00899  -0.00003  -0.00034  -0.01998  -0.02032   2.98867
   D37       -3.11535   0.00000  -0.00019  -0.02199  -0.02218  -3.13753
   D38        1.04277  -0.00001  -0.00065  -0.01954  -0.02019   1.02258
   D39       -1.03503  -0.00002  -0.00075  -0.01909  -0.01984  -1.05487
   D40       -1.06507   0.00000  -0.00008  -0.02183  -0.02191  -1.08698
   D41        3.09305  -0.00001  -0.00054  -0.01938  -0.01993   3.07313
   D42        1.01525  -0.00002  -0.00065  -0.01893  -0.01957   0.99568
   D43        3.09245   0.00002  -0.00013  -0.00159  -0.00172   3.09073
   D44       -0.01051  -0.00004  -0.00033   0.00191   0.00158  -0.00893
   D45        1.28976   0.00000   0.02629   0.11138   0.13704   1.42680
   D46       -0.84945   0.00026   0.03485   0.10675   0.14076  -0.70869
   D47       -2.88454   0.00023   0.03478   0.11977   0.15510  -2.72944
   D48        2.68948   0.00101   0.06938   0.28285   0.35216   3.04164
   D49        0.48338   0.00041   0.05218   0.27161   0.32476   0.80814
   D50       -1.52641   0.00056   0.06183   0.27016   0.33186  -1.19455
   D51        0.47236   0.00053   0.06003   0.28284   0.34314   0.81549
   D52       -1.73374  -0.00007   0.04283   0.27160   0.31573  -1.41801
   D53        2.53966   0.00008   0.05248   0.27015   0.32283   2.86249
   D54       -1.53565   0.00076   0.06541   0.28876   0.35326  -1.18239
   D55        2.54144   0.00017   0.04821   0.27752   0.32586   2.86730
   D56        0.53165   0.00031   0.05786   0.27607   0.33296   0.86461
   D57        1.31618   0.00015   0.02276   0.16994   0.19268   1.50886
   D58       -0.81498   0.00018   0.02289   0.15368   0.17557  -0.63942
   D59       -2.85055   0.00019   0.02781   0.16309   0.19099  -2.65956
   D60       -1.05305   0.00000  -0.00058   0.00233   0.00174  -1.05131
   D61       -3.12500   0.00001  -0.00192   0.00518   0.00327  -3.12173
   D62        0.95097  -0.00001  -0.00175   0.00315   0.00140   0.95236
   D63        3.11264  -0.00005  -0.00132   0.00338   0.00206   3.11470
   D64        1.04070  -0.00004  -0.00265   0.00623   0.00358   1.04428
   D65       -1.16652  -0.00006  -0.00249   0.00420   0.00171  -1.16482
   D66        1.03500  -0.00001  -0.00073   0.00159   0.00085   1.03585
   D67       -1.03694   0.00000  -0.00207   0.00444   0.00238  -1.03457
   D68        3.03902  -0.00002  -0.00190   0.00241   0.00050   3.03953
   D69       -3.10090  -0.00001  -0.00127  -0.00088  -0.00215  -3.10306
   D70        1.05193  -0.00004  -0.00160  -0.00177  -0.00337   1.04855
   D71       -1.03248   0.00000  -0.00185   0.00028  -0.00157  -1.03406
   D72       -1.03092  -0.00003  -0.00046  -0.00266  -0.00312  -1.03405
   D73        3.12191  -0.00005  -0.00079  -0.00355  -0.00434   3.11756
   D74        1.03750  -0.00002  -0.00105  -0.00150  -0.00254   1.03495
   D75        1.15382   0.00004  -0.00140  -0.00104  -0.00243   1.15139
   D76       -0.97653   0.00001  -0.00172  -0.00193  -0.00365  -0.98019
   D77       -3.06094   0.00005  -0.00198   0.00013  -0.00185  -3.06280
   D78        3.12991   0.00002   0.00184  -0.00340  -0.00155   3.12837
   D79       -0.98303  -0.00009   0.00144  -0.00161  -0.00018  -0.98320
   D80        1.03811   0.00000   0.00268  -0.00393  -0.00125   1.03686
   D81        1.09805   0.00000   0.00266  -0.00306  -0.00040   1.09765
   D82       -3.01490  -0.00011   0.00225  -0.00128   0.00098  -3.01392
   D83       -0.99376  -0.00002   0.00350  -0.00359  -0.00010  -0.99386
   D84       -1.09653   0.00002   0.00277  -0.00541  -0.00264  -1.09917
   D85        1.07371  -0.00009   0.00236  -0.00363  -0.00127   1.07244
   D86        3.09485   0.00000   0.00361  -0.00595  -0.00234   3.09251
   D87        3.08209   0.00005  -0.00322   0.00778   0.00456   3.08665
   D88       -0.01859  -0.00004  -0.00134   0.00668   0.00534  -0.01325
   D89        2.74899   0.00004   0.01624  -0.06944  -0.05342   2.69556
   D90       -1.40465   0.00006   0.01262  -0.05152  -0.03864  -1.44328
   D91        0.64729  -0.00013   0.00634  -0.05477  -0.04846   0.59883
   D92        0.51660   0.00017   0.01431  -0.06669  -0.05261   0.46399
   D93        2.64615   0.00019   0.01068  -0.04877  -0.03782   2.60833
   D94       -1.58510   0.00000   0.00441  -0.05202  -0.04764  -1.63274
   D95       -1.42870   0.00011   0.01557  -0.07275  -0.05742  -1.48612
   D96        0.70085   0.00013   0.01195  -0.05483  -0.04263   0.65821
   D97        2.75278  -0.00006   0.00567  -0.05809  -0.05245   2.70033
   D98        0.70699  -0.00002  -0.02241   0.01837  -0.00404   0.70295
   D99       -2.47523   0.00008  -0.02423   0.01938  -0.00485  -2.48008
   D100       2.95170  -0.00010  -0.02327   0.01473  -0.00855   2.94315
   D101      -0.23052  -0.00001  -0.02509   0.01574  -0.00935  -0.23987
   D102      -1.35501  -0.00011  -0.02403   0.02273  -0.00130  -1.35631
   D103       1.74595  -0.00002  -0.02584   0.02374  -0.00210   1.74385
         Item               Value     Threshold  Converged?
 Maximum Force            0.001654     0.000450     NO 
 RMS     Force            0.000250     0.000300     YES
 Maximum Displacement     0.680956     0.001800     NO 
 RMS     Displacement     0.225092     0.001200     NO 
 Predicted change in Energy=-1.423171D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sat Jul 24 23:38:50 2021, MaxMem=  4294967296 cpu:       151.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.917625    0.015626    0.520332
      2          6           0       -4.158489   -0.863174    0.261441
      3          6           0       -5.463253   -0.077317    0.319979
      4          1           0       -5.541486    0.484078    1.246280
      5          1           0       -6.300175   -0.766935    0.276841
      6          1           0       -5.555350    0.614203   -0.508985
      7          6           0       -4.049297   -1.676796   -1.024721
      8          1           0       -3.127424   -2.249261   -1.086582
      9          1           0       -4.107046   -1.038049   -1.901157
     10          1           0       -4.868280   -2.385729   -1.079807
     11          6           0       -2.446114    0.858001   -0.644919
     12          8           0       -1.272793    0.966311   -0.932249
     13          7           0       -1.756434   -0.766917    0.982337
     14          1           0       -1.839722   -0.937818    1.972370
     15          1           0       -1.756975   -1.676722    0.541866
     16         29           0       -0.011353    0.144124    0.577055
     17          1           0        4.860680   -0.622997    0.017810
     18          1           0        4.876452    1.853739    0.052423
     19          1           0        3.983101    1.892020   -1.463860
     20          6           0        4.669570    1.303664   -0.860846
     21          6           0        4.116351   -0.084788   -0.560540
     22          1           0        3.137660   -0.375667   -2.493767
     23          6           0        3.849418   -0.874114   -1.839585
     24          1           0        3.477503   -1.873617   -1.634819
     25          8           0        3.298744   -2.171313    1.175260
     26          6           0        2.882437    0.013862    0.350883
     27          1           0        5.596658    1.218020   -1.417391
     28          7           0        1.736921    0.733018   -0.233820
     29          6           0        2.372445   -1.322614    0.841959
     30          8           0        1.188834   -1.562130    0.956581
     31          1           0        2.908834   -2.978205    1.523099
     32          1           0        4.772071   -0.977057   -2.400344
     33         17           0        0.001667    1.607854    2.409029
     34          1           0       -4.165377   -1.555881    1.100151
     35          1           0       -3.152946    0.731280    1.304372
     36          8           0       -3.385817    1.492470   -1.281174
     37          1           0       -3.010228    2.039757   -1.976328
     38          1           0        3.168220    0.543988    1.256178
     39          1           0        1.851774    1.728136   -0.120853
     40          1           0        1.695322    0.562959   -1.228240
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542419   0.000000
     3  C    2.555191   1.524273   0.000000
     4  H    2.762444   2.167413   1.085965   0.000000
     5  H    3.480422   2.143902   1.085298   1.755123   0.000000
     6  H    2.894025   2.174263   1.083450   1.760137   1.754944
     7  C    2.555810   1.525817   2.523058   3.471809   2.754698
     8  H    2.784942   2.191232   3.485950   4.329098   3.757999
     9  H    2.896302   2.170268   2.774122   3.779002   3.102739
    10  H    3.483103   2.149634   2.764446   3.754955   2.551727
    11  C    1.513185   2.591555   3.302874   3.646613   4.282971
    12  O    2.391498   3.619275   4.496353   4.816667   5.453495
    13  N    1.474512   2.509745   3.828155   3.995156   4.598185
    14  H    2.044345   2.882625   4.074412   4.031384   4.774899
    15  H    2.052222   2.551033   4.042750   4.414497   4.640972
    16  Cu   2.909664   4.279369   5.462448   5.580843   6.361559
    17  H    7.820639   9.025655  10.342759  10.532798  11.164788
    18  H    8.021547   9.436919  10.521885  10.575192  11.481954
    19  H    7.421448   8.766598   9.812949  10.002246  10.763171
    20  C    7.818709   9.159112  10.294443  10.458364  11.221275
    21  C    7.117245   8.351916   9.619988   9.841851  10.472370
    22  H    6.775276   7.814257   9.054384   9.489715   9.843885
    23  C    7.221753   8.278950   9.592938   9.977792  10.368461
    24  H    7.007965   7.932538   9.326577   9.757132  10.024079
    25  O    6.622301   7.626048   9.049249   9.230700   9.742621
    26  C    5.802537   7.095902   8.346246   8.484417   9.216045
    27  H    8.814394  10.114976  11.270226  11.475717  12.179700
    28  N    4.769507   6.127722   7.266763   7.431547   8.191797
    29  C    5.466184   6.572761   7.951188   8.127603   8.708759
    30  O    4.420705   5.437428   6.845451   7.040462   7.561722
    31  H    6.626929   7.484129   8.941728   9.136299   9.552420
    32  H    8.285360   9.319494  10.628808  11.036406  11.393248
    33  Cl   3.824216   5.293865   6.088455   5.774201   7.063926
    34  H    2.088710   1.087807   2.116436   2.465049   2.420256
    35  H    1.087316   2.154322   2.638252   2.402000   3.633939
    36  O    2.376067   2.919887   3.056741   3.471569   4.003224
    37  H    3.215431   3.840980   3.971444   4.383219   4.876273
    38  H    6.152897   7.526637   8.704299   8.709918   9.608752
    39  H    5.107932   6.556241   7.547425   7.620829   8.534507
    40  H    4.963502   6.206457   7.352016   7.648586   8.243898
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.789777   0.000000
     8  H    3.798403   1.086919   0.000000
     9  H    2.601089   1.086036   1.757904   0.000000
    10  H    3.130095   1.084599   1.746210   1.752237   0.000000
    11  C    3.121740   3.023184   3.211592   2.816352   4.071584
    12  O    4.317803   3.834519   3.715289   3.604058   4.917873
    13  N    4.308514   3.180154   2.890914   3.730071   4.068977
    14  H    4.729882   3.796165   3.568648   4.489435   4.537003
    15  H    4.558539   2.776497   2.204036   3.449508   3.579488
    16  Cu   5.668894   4.710247   4.266834   4.930900   5.721459
    17  H   10.502469   9.032445   8.226434   9.180132   9.948098
    18  H   10.520176   9.658877   9.066088   9.637538  10.687134
    19  H    9.670917   8.800495   8.237239   8.615510   9.838373
    20  C   10.254177   9.215673   8.571309   9.143022  10.228888
    21  C    9.697063   8.332332   7.578518   8.386312   9.289110
    22  H    8.971489   7.450059   6.688931   7.299021   8.374646
    23  C    9.614325   7.981103   7.150830   7.958392   8.880344
    24  H    9.436587   7.554050   6.638277   7.635083   8.379880
    25  O    9.433491   7.686232   6.813049   8.099034   8.475351
    26  C    8.502707   7.266330   6.580765   7.418294   8.238843
    27  H   11.205226  10.078621   9.393673   9.974255  11.073207
    28  N    7.298428   6.317678   5.769146   6.329980   7.353296
    29  C    8.272016   6.696918   5.901399   7.041980   7.566472
    30  O    7.236596   5.601493   4.824598   6.040503   6.443122
    31  H    9.416856   7.523340   6.616510   8.044397   8.222509
    32  H   10.619085   8.955362   8.108422   8.893348   9.831813
    33  Cl   6.354729   6.244187   6.073536   6.516137   7.199797
    34  H    3.038192   2.131473   2.517920   3.046211   2.436173
    35  H    3.012227   3.467989   3.821117   3.783682   4.282806
    36  O    2.464650   3.248111   3.755687   2.703346   4.156762
    37  H    3.265417   3.974669   4.381902   3.268265   4.882729
    38  H    8.900640   7.888405   7.275019   8.087095   8.867097
    39  H    7.500465   6.872640   6.445520   6.806527   7.937418
    40  H    7.286439   6.169163   5.584579   6.056693   7.197060
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.212836   0.000000
    13  N    2.400829   2.627475   0.000000
    14  H    3.231544   3.519080   1.008122   0.000000
    15  H    2.882393   3.064811   1.010821   1.612194   0.000000
    16  Cu   2.816185   2.131952   2.009865   2.541739   2.522680
    17  H    7.484772   6.406872   6.688590   6.986760   6.721482
    18  H    7.422786   6.290494   7.192201   7.522365   7.530342
    19  H    6.563129   5.363205   6.782042   7.329456   7.050342
    20  C    7.132895   5.952360   6.998440   7.444611   7.221549
    21  C    6.630378   5.503258   6.110268   6.528254   6.184295
    22  H    6.009883   4.867375   6.015690   6.710940   5.904681
    23  C    6.637859   5.517923   6.276967   6.848458   6.143869
    24  H    6.597793   5.578898   5.955534   6.493105   5.672431
    25  O    6.744864   5.931714   5.250178   5.344224   5.119189
    26  C    5.486133   4.451913   4.746312   5.082687   4.941527
    27  H    8.087800   6.891160   7.985402   8.452093   8.142121
    28  N    4.205045   3.098485   3.991538   4.522316   4.314608
    29  C    5.494033   4.655615   4.168471   4.378156   4.155425
    30  O    4.651310   4.002537   3.050842   3.254804   2.977064
    31  H    6.934858   6.250916   5.191045   5.187852   4.942312
    32  H    7.651873   6.517083   7.355819   7.927041   7.195455
    33  Cl   3.985036   3.633176   3.281144   3.172039   4.167440
    34  H    3.439180   4.342711   2.537587   2.559578   2.475214
    35  H    2.077356   2.931329   2.073293   2.226357   2.885935
    36  O    1.300159   2.205326   3.589318   4.345372   4.002547
    37  H    1.867465   2.293702   4.266512   5.082151   4.660919
    38  H    5.935783   4.968920   5.103497   5.271448   5.449710
    39  H    4.416290   3.316875   4.523437   5.011590   5.005529
    40  H    4.192709   3.009985   4.309274   4.999277   4.479709
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.963662   0.000000
    18  H    5.204676   2.477028   0.000000
    19  H    4.814160   3.048082   1.760300   0.000000
    20  C    5.032209   2.126166   1.086022   1.086752   0.000000
    21  C    4.287710   1.085442   2.170567   2.177502   1.524478
    22  H    4.429041   3.055812   3.804829   2.630187   2.798808
    23  C    4.667174   2.129701   3.475007   2.794735   2.524539
    24  H    4.597367   2.491669   4.324006   3.803272   3.480685
    25  O    4.083606   2.485280   4.466651   4.893258   4.254451
    26  C    2.905537   2.104750   2.729527   2.834119   2.515098
    27  H    6.048211   2.447613   1.755901   1.749287   1.084698
    28  N    2.015137   3.414669   3.345833   2.810980   3.052741
    29  C    2.811404   2.712932   4.120999   4.271403   3.882481
    30  O    2.120329   3.904576   5.107268   5.059409   4.861207
    31  H    4.378520   3.409194   5.420524   5.813353   5.207474
    32  H    5.744832   2.445542   3.747047   3.119468   2.753588
    33  Cl   2.344953   5.857017   5.420109   5.561640   5.707358
    34  H    4.518801   9.138460   9.719974   9.211942   9.490985
    35  H    3.277705   8.228458   8.203568   7.741679   8.136803
    36  O    4.081429   8.612043   8.376997   7.382003   8.068555
    37  H    4.371092   8.545060   8.145560   7.013637   7.795218
    38  H    3.275788   2.399965   2.466278   3.143220   2.704247
    39  H    2.543111   3.821070   3.032239   2.524496   2.944103
    40  H    2.519375   3.602586   3.664123   2.656286   3.087033
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.186278   0.000000
    23  C    1.526514   1.087660   0.000000
    24  H    2.182227   1.759869   1.085935   0.000000
    25  O    2.834620   4.088037   3.327950   2.831452   0.000000
    26  C    1.537194   2.882516   2.553762   2.803514   2.372320
    27  H    2.150073   3.121714   2.758282   3.754506   4.846631
    28  N    2.537171   2.880731   3.102257   3.433216   3.586075
    29  C    2.557425   3.550962   3.094071   2.767524   1.299773
    30  O    3.613108   4.136485   3.920537   3.471366   2.206953
    31  H    3.764507   4.791741   4.076707   3.393516   0.961299
    32  H    2.147322   1.744047   1.084591   1.750930   4.047454
    33  Cl   5.349206   6.148676   6.246286   6.368264   5.164786
    34  H    8.573740   8.224566   8.564099   8.123708   7.489826
    35  H    7.548943   7.431212   7.841866   7.706308   7.075735
    36  O    7.699973   6.893190   7.632901   7.652501   8.008791
    37  H    7.570091   6.625597   7.454133   7.584311   8.213936
    38  H    2.143543   3.861190   3.472578   3.781314   2.719641
    39  H    2.933995   3.422018   3.703556   4.231750   4.356528
    40  H    2.593603   2.136097   2.660649   3.046043   3.977941
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.455978   0.000000
    28  N    1.473523   4.066158   0.000000
    29  C    1.512421   4.685620   2.405580   0.000000
    30  O    2.391425   5.726595   2.642945   1.213030   0.000000
    31  H    3.213604   5.786120   4.270050   1.868862   2.298828
    32  H    3.481650   2.542539   4.102477   4.048474   4.944779
    33  Cl   3.882733   6.789506   3.280411   4.082150   3.683447
    34  H    7.259282  10.456093   6.469595   6.547075   5.356139
    35  H    6.152210   9.176083   5.126094   5.912889   4.922575
    36  O    6.643862   8.987699   5.283575   6.752035   5.938482
    37  H    6.651591   8.664073   5.222962   6.944167   6.261603
    38  H    1.087320   3.674181   2.074715   2.070999   2.905764
    39  H    2.055125   3.995671   1.008073   3.241170   3.525082
    40  H    2.050458   3.960468   1.009714   2.880904   3.089656
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.782222   0.000000
    33  Cl   5.501676   7.250421   0.000000
    34  H    7.228164   9.615949   5.393203   0.000000
    35  H    7.110085   8.913430   3.455464   2.509547   0.000000
    36  O    8.214227   8.596642   5.010585   3.945994   2.705308
    37  H    8.512417   8.357341   5.337547   4.871110   3.534894
    38  H    3.541804   4.272712   3.533827   7.629904   6.324124
    39  H    5.096038   4.587187   3.136506   6.962882   5.298322
    40  H    4.645678   3.634813   4.146083   6.652720   5.472492
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961161   0.000000
    38  H    7.091768   7.131595   0.000000
    39  H    5.369753   5.213344   2.243090   0.000000
    40  H    5.165730   4.988264   2.888273   1.615061   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.60D+00
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.852382    0.126173    0.245954
      2          6           0       -4.071412   -0.766883    0.554943
      3          6           0       -5.393448   -0.124724    0.150889
      4          1           0       -5.492339    0.869637    0.576079
      5          1           0       -6.214736   -0.729031    0.522600
      6          1           0       -5.492991   -0.048997   -0.925318
      7          6           0       -3.932793   -2.175241   -0.015522
      8          1           0       -2.998155   -2.654897    0.263358
      9          1           0       -3.996417   -2.169264   -1.099676
     10          1           0       -4.735619   -2.801787    0.357660
     11          6           0       -2.388684    0.141162   -1.194354
     12          8           0       -1.215421    0.088470   -1.497090
     13          7           0       -1.678708   -0.212932    1.071596
     14          1           0       -1.767301    0.223952    1.975805
     15          1           0       -1.655426   -1.208556    1.244658
     16         29           0        0.049766    0.330443    0.201724
     17          1           0        4.942245   -0.506541    0.169377
     18          1           0        4.903803    1.524836   -1.247556
     19          1           0        4.023723    0.650818   -2.496639
     20          6           0        4.717293    0.540710   -1.667263
     21          6           0        4.191696   -0.424089   -0.610407
     22          1           0        3.237273   -1.810540   -2.005628
     23          6           0        3.953702   -1.817222   -1.187282
     24          1           0        3.601767   -2.517804   -0.435896
     25          8           0        3.403858   -1.124308    2.020956
     26          6           0        2.947652    0.159311    0.078768
     27          1           0        5.651073    0.167835   -2.074190
     28          7           0        1.792149    0.375736   -0.809626
     29          6           0        2.462396   -0.651007    1.260007
     30          8           0        1.283279   -0.805827    1.499079
     31          1           0        3.028437   -1.585462    2.776265
     32          1           0        4.883462   -2.206703   -1.587516
     33         17           0        0.014192    2.587832    0.835549
     34          1           0       -4.070889   -0.840165    1.640279
     35          1           0       -3.110374    1.159169    0.466439
     36          8           0       -3.336118    0.263492   -2.076295
     37          1           0       -2.966190    0.310937   -2.962146
     38          1           0        3.213547    1.124405    0.503221
     39          1           0        1.884284    1.252199   -1.299050
     40          1           0        1.763349   -0.343400   -1.517818
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6003262      0.1682055      0.1662734
 Leave Link  202 at Sat Jul 24 23:38:50 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2148.6494884576 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2808
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.34D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     204
 GePol: Fraction of low-weight points (<1% of avg)   =       7.26%
 GePol: Cavity surface area                          =    372.833 Ang**2
 GePol: Cavity volume                                =    401.893 Ang**3
 Leave Link  301 at Sat Jul 24 23:38:50 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.12D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   588   588   588   589   589 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sat Jul 24 23:38:55 2021, MaxMem=  4294967296 cpu:        61.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sat Jul 24 23:38:56 2021, MaxMem=  4294967296 cpu:         4.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.821671    0.569960    0.000465    0.001652 Ang=  69.50 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75647866574    
 Leave Link  401 at Sat Jul 24 23:39:12 2021, MaxMem=  4294967296 cpu:       183.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23654592.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2787.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.72D-15 for   2165    199.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2799.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.08D-12 for   2520   2509.
 E= -2904.92878870658    
 DIIS: error= 7.66D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.92878870658     IErMin= 1 ErrMin= 7.66D-03
 ErrMax= 7.66D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-01 BMatP= 4.75D-01
 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.66D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.445 Goal=   None    Shift=    0.000
 Gap=     0.444 Goal=   None    Shift=    0.000
 GapD=    0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.71D-03 MaxDP=5.53D-01              OVMax= 7.18D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.70D-03    CP:  1.01D+00
 E= -2905.09973208097     Delta-E=       -0.170943374389 Rises=F Damp=F
 DIIS: error= 1.41D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09973208097     IErMin= 2 ErrMin= 1.41D-03
 ErrMax= 1.41D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 4.75D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02
 Coeff-Com: -0.883D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.871D-01 0.109D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.96D-04 MaxDP=1.37D-01 DE=-1.71D-01 OVMax= 1.49D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.52D-04    CP:  9.86D-01  1.04D+00
 E= -2905.10496523928     Delta-E=       -0.005233158309 Rises=F Damp=F
 DIIS: error= 1.60D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10496523928     IErMin= 2 ErrMin= 1.41D-03
 ErrMax= 1.60D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-03 BMatP= 1.48D-02
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02
 Coeff-Com: -0.597D-01 0.509D+00 0.551D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.587D-01 0.501D+00 0.558D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.79D-04 MaxDP=1.72D-02 DE=-5.23D-03 OVMax= 9.81D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.60D-04    CP:  9.86D-01  1.06D+00  8.96D-01
 E= -2905.10631616529     Delta-E=       -0.001350926007 Rises=F Damp=F
 DIIS: error= 7.45D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10631616529     IErMin= 4 ErrMin= 7.45D-04
 ErrMax= 7.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 8.97D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.45D-03
 Coeff-Com: -0.175D-01 0.988D-01 0.268D+00 0.651D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.174D-01 0.980D-01 0.266D+00 0.653D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.77D-05 MaxDP=1.26D-02 DE=-1.35D-03 OVMax= 2.58D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.79D-05    CP:  9.85D-01  1.05D+00  9.70D-01  9.83D-01
 E= -2905.10645384019     Delta-E=       -0.000137674901 Rises=F Damp=F
 DIIS: error= 3.06D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10645384019     IErMin= 5 ErrMin= 3.06D-04
 ErrMax= 3.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-04 BMatP= 1.22D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03
 Coeff-Com:  0.178D-02-0.451D-01 0.464D-01 0.361D+00 0.636D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.178D-02-0.450D-01 0.462D-01 0.360D+00 0.637D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.49D-05 MaxDP=6.63D-03 DE=-1.38D-04 OVMax= 2.74D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.66D-05    CP:  9.86D-01  1.05D+00  9.90D-01  1.03D+00  9.29D-01
 E= -2905.10651270984     Delta-E=       -0.000058869657 Rises=F Damp=F
 DIIS: error= 2.58D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10651270984     IErMin= 6 ErrMin= 2.58D-04
 ErrMax= 2.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 2.78D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03
 Coeff-Com:  0.187D-02-0.238D-01 0.658D-03 0.801D-01 0.244D+00 0.698D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.186D-02-0.237D-01 0.656D-03 0.798D-01 0.243D+00 0.698D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.18D-05 MaxDP=5.48D-03 DE=-5.89D-05 OVMax= 2.14D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.36D-05    CP:  9.85D-01  1.05D+00  9.99D-01  1.06D+00  9.07D-01
                    CP:  9.52D-01
 E= -2905.10653998227     Delta-E=       -0.000027272422 Rises=F Damp=F
 DIIS: error= 2.34D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10653998227     IErMin= 7 ErrMin= 2.34D-04
 ErrMax= 2.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 3.24D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03
 Coeff-Com: -0.188D-03 0.106D-01-0.149D-01-0.120D+00-0.189D+00 0.157D+00
 Coeff-Com:  0.116D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.188D-03 0.106D-01-0.149D-01-0.120D+00-0.188D+00 0.157D+00
 Coeff:      0.116D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.68D-05 MaxDP=2.70D-03 DE=-2.73D-05 OVMax= 3.94D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.72D-06    CP:  9.85D-01  1.05D+00  1.01D+00  1.08D+00  9.82D-01
                    CP:  1.15D+00  1.68D+00
 E= -2905.10658122719     Delta-E=       -0.000041244927 Rises=F Damp=F
 DIIS: error= 2.09D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10658122719     IErMin= 8 ErrMin= 2.09D-04
 ErrMax= 2.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 1.93D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
 Coeff-Com: -0.110D-02 0.161D-01-0.572D-03-0.627D-01-0.176D+00-0.433D+00
 Coeff-Com:  0.164D+00 0.149D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.110D-02 0.160D-01-0.571D-03-0.626D-01-0.175D+00-0.432D+00
 Coeff:      0.163D+00 0.149D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.02D-05 MaxDP=2.24D-03 DE=-4.12D-05 OVMax= 6.00D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.78D-06    CP:  9.85D-01  1.05D+00  1.01D+00  1.09D+00  1.01D+00
                    CP:  1.49D+00  2.36D+00  2.17D+00
 E= -2905.10663262613     Delta-E=       -0.000051398940 Rises=F Damp=F
 DIIS: error= 1.60D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10663262613     IErMin= 9 ErrMin= 1.60D-04
 ErrMax= 1.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.41D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
 Coeff-Com: -0.527D-03-0.278D-02 0.217D-01 0.112D+00 0.132D+00-0.599D+00
 Coeff-Com: -0.145D+01 0.119D+01 0.160D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.526D-03-0.277D-02 0.217D-01 0.112D+00 0.132D+00-0.598D+00
 Coeff:     -0.145D+01 0.119D+01 0.160D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.79D-05 MaxDP=4.31D-03 DE=-5.14D-05 OVMax= 1.11D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.22D-05    CP:  9.85D-01  1.05D+00  1.01D+00  1.12D+00  1.01D+00
                    CP:  1.85D+00  3.00D+00  3.00D+00  2.61D+00
 E= -2905.10669741377     Delta-E=       -0.000064787636 Rises=F Damp=F
 DIIS: error= 7.90D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10669741377     IErMin=10 ErrMin= 7.90D-05
 ErrMax= 7.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 1.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.554D-03-0.124D-01 0.921D-02 0.710D-01 0.171D+00 0.675D-01
 Coeff-Com: -0.530D+00-0.588D+00 0.454D+00 0.136D+01
 Coeff:      0.554D-03-0.124D-01 0.921D-02 0.710D-01 0.171D+00 0.675D-01
 Coeff:     -0.530D+00-0.588D+00 0.454D+00 0.136D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.90D-05 MaxDP=3.35D-03 DE=-6.48D-05 OVMax= 8.51D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  9.85D-01  1.05D+00  1.02D+00  1.13D+00  1.04D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
 E= -2905.10671755386     Delta-E=       -0.000020140086 Rises=F Damp=F
 DIIS: error= 1.57D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10671755386     IErMin=11 ErrMin= 1.57D-05
 ErrMax= 1.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 3.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-03-0.369D-02 0.637D-03 0.804D-02 0.367D-01 0.855D-01
 Coeff-Com:  0.228D-01-0.295D+00-0.796D-01 0.339D+00 0.885D+00
 Coeff:      0.264D-03-0.369D-02 0.637D-03 0.804D-02 0.367D-01 0.855D-01
 Coeff:      0.228D-01-0.295D+00-0.796D-01 0.339D+00 0.885D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.12D-06 MaxDP=8.33D-04 DE=-2.01D-05 OVMax= 1.63D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.84D-06    CP:  9.85D-01  1.05D+00  1.02D+00  1.13D+00  1.04D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.25D+00
 E= -2905.10671856900     Delta-E=       -0.000001015141 Rises=F Damp=F
 DIIS: error= 8.60D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10671856900     IErMin=12 ErrMin= 8.60D-06
 ErrMax= 8.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 4.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03 0.276D-02-0.122D-02-0.171D-01-0.342D-01-0.298D-01
 Coeff-Com:  0.126D+00 0.134D+00-0.109D+00-0.344D+00 0.196D+00 0.108D+01
 Coeff:     -0.129D-03 0.276D-02-0.122D-02-0.171D-01-0.342D-01-0.298D-01
 Coeff:      0.126D+00 0.134D+00-0.109D+00-0.344D+00 0.196D+00 0.108D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.60D-06 MaxDP=9.78D-04 DE=-1.02D-06 OVMax= 8.38D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.58D-06    CP:  9.85D-01  1.05D+00  1.02D+00  1.13D+00  1.06D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.40D+00  1.31D+00
 E= -2905.10671875494     Delta-E=       -0.000000185941 Rises=F Damp=F
 DIIS: error= 3.48D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10671875494     IErMin=13 ErrMin= 3.48D-06
 ErrMax= 3.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 1.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-04 0.236D-03 0.386D-03-0.777D-03 0.215D-03-0.195D-01
 Coeff-Com: -0.465D-02 0.309D-01 0.154D-01-0.561D-01-0.444D-01 0.259D+00
 Coeff-Com:  0.819D+00
 Coeff:     -0.192D-04 0.236D-03 0.386D-03-0.777D-03 0.215D-03-0.195D-01
 Coeff:     -0.465D-02 0.309D-01 0.154D-01-0.561D-01-0.444D-01 0.259D+00
 Coeff:      0.819D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=2.42D-04 DE=-1.86D-07 OVMax= 1.51D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.26D-07    CP:  9.85D-01  1.05D+00  1.02D+00  1.13D+00  1.06D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.42D+00  1.25D+00  1.06D+00
 E= -2905.10671876768     Delta-E=       -0.000000012740 Rises=F Damp=F
 DIIS: error= 3.51D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10671876768     IErMin=13 ErrMin= 3.48D-06
 ErrMax= 3.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-09 BMatP= 2.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.947D-05-0.253D-03 0.211D-03 0.181D-02 0.332D-02-0.106D-02
 Coeff-Com: -0.141D-01-0.678D-02 0.150D-01 0.248D-01-0.363D-01-0.871D-01
 Coeff-Com:  0.165D+00 0.936D+00
 Coeff:      0.947D-05-0.253D-03 0.211D-03 0.181D-02 0.332D-02-0.106D-02
 Coeff:     -0.141D-01-0.678D-02 0.150D-01 0.248D-01-0.363D-01-0.871D-01
 Coeff:      0.165D+00 0.936D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.76D-07 MaxDP=6.88D-05 DE=-1.27D-08 OVMax= 5.70D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.43D-07    CP:  9.85D-01  1.05D+00  1.02D+00  1.13D+00  1.06D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.43D+00  1.27D+00  1.08D+00  1.30D+00
 E= -2905.10671877339     Delta-E=       -0.000000005718 Rises=F Damp=F
 DIIS: error= 3.21D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10671877339     IErMin=15 ErrMin= 3.21D-06
 ErrMax= 3.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 4.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.446D-05-0.803D-04 0.900D-05 0.445D-03 0.583D-03 0.239D-02
 Coeff-Com: -0.155D-02-0.445D-02 0.320D-03 0.126D-01-0.478D-02-0.811D-01
 Coeff-Com: -0.123D+00 0.261D+00 0.937D+00
 Coeff:      0.446D-05-0.803D-04 0.900D-05 0.445D-03 0.583D-03 0.239D-02
 Coeff:     -0.155D-02-0.445D-02 0.320D-03 0.126D-01-0.478D-02-0.811D-01
 Coeff:     -0.123D+00 0.261D+00 0.937D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.64D-07 MaxDP=6.41D-05 DE=-5.72D-09 OVMax= 4.70D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  9.85D-01  1.05D+00  1.02D+00  1.13D+00  1.06D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.43D+00  1.28D+00  1.12D+00  1.54D+00  1.38D+00
 E= -2905.10671877738     Delta-E=       -0.000000003983 Rises=F Damp=F
 DIIS: error= 2.86D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10671877738     IErMin=16 ErrMin= 2.86D-06
 ErrMax= 2.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 2.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.300D-05 0.956D-04-0.689D-04-0.861D-03-0.120D-02 0.996D-03
 Coeff-Com:  0.702D-02 0.146D-02-0.774D-02-0.754D-02 0.194D-01 0.146D-01
 Coeff-Com: -0.140D+00-0.415D+00 0.324D+00 0.120D+01
 Coeff:     -0.300D-05 0.956D-04-0.689D-04-0.861D-03-0.120D-02 0.996D-03
 Coeff:      0.702D-02 0.146D-02-0.774D-02-0.754D-02 0.194D-01 0.146D-01
 Coeff:     -0.140D+00-0.415D+00 0.324D+00 0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.52D-07 MaxDP=3.40D-05 DE=-3.98D-09 OVMax= 6.56D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.09D-07    CP:  9.85D-01  1.05D+00  1.02D+00  1.13D+00  1.06D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.43D+00  1.26D+00  1.14D+00  1.80D+00  1.88D+00
                    CP:  1.59D+00
 E= -2905.10671878207     Delta-E=       -0.000000004694 Rises=F Damp=F
 DIIS: error= 2.31D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10671878207     IErMin=17 ErrMin= 2.31D-06
 ErrMax= 2.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-05 0.107D-03-0.710D-04-0.817D-03-0.123D-02-0.590D-03
 Coeff-Com:  0.538D-02 0.262D-02-0.536D-02-0.133D-01 0.196D-01 0.867D-01
 Coeff-Com:  0.348D-01-0.427D+00-0.650D+00 0.519D+00 0.143D+01
 Coeff:     -0.421D-05 0.107D-03-0.710D-04-0.817D-03-0.123D-02-0.590D-03
 Coeff:      0.538D-02 0.262D-02-0.536D-02-0.133D-01 0.196D-01 0.867D-01
 Coeff:      0.348D-01-0.427D+00-0.650D+00 0.519D+00 0.143D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.99D-07 MaxDP=5.44D-05 DE=-4.69D-09 OVMax= 9.40D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.50D-08    CP:  9.85D-01  1.05D+00  1.02D+00  1.13D+00  1.06D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.43D+00  1.25D+00  1.12D+00  2.04D+00  2.44D+00
                    CP:  2.57D+00  2.00D+00
 E= -2905.10671878670     Delta-E=       -0.000000004633 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10671878670     IErMin=18 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-10 BMatP= 1.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-05-0.471D-04-0.213D-04 0.569D-03 0.196D-03-0.292D-04
 Coeff-Com: -0.436D-02-0.307D-03 0.379D-02 0.195D-02-0.843D-02 0.212D-01
 Coeff-Com:  0.139D+00 0.188D+00-0.481D+00-0.842D+00 0.460D+00 0.152D+01
 Coeff:      0.211D-05-0.471D-04-0.213D-04 0.569D-03 0.196D-03-0.292D-04
 Coeff:     -0.436D-02-0.307D-03 0.379D-02 0.195D-02-0.843D-02 0.212D-01
 Coeff:      0.139D+00 0.188D+00-0.481D+00-0.842D+00 0.460D+00 0.152D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.74D-07 MaxDP=6.49D-05 DE=-4.63D-09 OVMax= 1.04D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  9.85D-01  1.05D+00  1.02D+00  1.13D+00  1.06D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.42D+00  1.24D+00  1.08D+00  2.16D+00  2.98D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00
 E= -2905.10671878977     Delta-E=       -0.000000003068 Rises=F Damp=F
 DIIS: error= 6.34D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10671878977     IErMin=19 ErrMin= 6.34D-07
 ErrMax= 6.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 6.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.437D-06-0.284D-04 0.202D-04 0.347D-03 0.333D-03-0.147D-03
 Coeff-Com: -0.270D-02 0.626D-03 0.261D-02 0.432D-02-0.131D-01-0.354D-01
 Coeff-Com:  0.221D-01 0.187D+00 0.184D+00-0.356D+00-0.563D+00 0.315D+00
 Coeff-Com:  0.125D+01
 Coeff:      0.437D-06-0.284D-04 0.202D-04 0.347D-03 0.333D-03-0.147D-03
 Coeff:     -0.270D-02 0.626D-03 0.261D-02 0.432D-02-0.131D-01-0.354D-01
 Coeff:      0.221D-01 0.187D+00 0.184D+00-0.356D+00-0.563D+00 0.315D+00
 Coeff:      0.125D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=1.85D-05 DE=-3.07D-09 OVMax= 5.98D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  9.85D-01  1.05D+00  1.02D+00  1.13D+00  1.06D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.42D+00  1.24D+00  1.08D+00  2.21D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.93D+00  1.45D+00
 E= -2905.10671879037     Delta-E=       -0.000000000598 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10671879037     IErMin=20 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 1.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-06-0.669D-05 0.160D-04 0.228D-04 0.171D-03-0.581D-04
 Coeff-Com: -0.245D-03-0.175D-03 0.305D-03 0.120D-02-0.146D-02-0.966D-02
 Coeff-Com: -0.109D-01 0.134D-01 0.735D-01 0.155D-01-0.133D+00-0.806D-01
 Coeff-Com:  0.208D+00 0.924D+00
 Coeff:      0.148D-06-0.669D-05 0.160D-04 0.228D-04 0.171D-03-0.581D-04
 Coeff:     -0.245D-03-0.175D-03 0.305D-03 0.120D-02-0.146D-02-0.966D-02
 Coeff:     -0.109D-01 0.134D-01 0.735D-01 0.155D-01-0.133D+00-0.806D-01
 Coeff:      0.208D+00 0.924D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.55D-08 MaxDP=3.25D-06 DE=-5.98D-10 OVMax= 7.55D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10671879039     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 7.50D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10671879039     IErMin=20 ErrMin= 7.50D-08
 ErrMax= 7.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-12 BMatP= 1.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-05 0.130D-05-0.416D-04-0.100D-04 0.231D-04 0.330D-03
 Coeff-Com: -0.154D-03-0.339D-03-0.399D-03 0.197D-02 0.360D-02-0.690D-02
 Coeff-Com: -0.245D-01-0.120D-01 0.574D-01 0.616D-01-0.684D-01-0.166D+00
 Coeff-Com:  0.202D+00 0.952D+00
 Coeff:      0.193D-05 0.130D-05-0.416D-04-0.100D-04 0.231D-04 0.330D-03
 Coeff:     -0.154D-03-0.339D-03-0.399D-03 0.197D-02 0.360D-02-0.690D-02
 Coeff:     -0.245D-01-0.120D-01 0.574D-01 0.616D-01-0.684D-01-0.166D+00
 Coeff:      0.202D+00 0.952D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.81D-08 MaxDP=3.47D-06 DE=-2.18D-11 OVMax= 1.59D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.46D-08    CP:  1.00D+00
 E= -2905.10671879034     Delta-E=        0.000000000048 Rises=F Damp=F
 DIIS: error= 6.60D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10671879039     IErMin=20 ErrMin= 6.60D-08
 ErrMax= 6.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 3.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-05 0.485D-05-0.268D-04 0.237D-04 0.828D-05 0.131D-04
 Coeff-Com: -0.490D-04-0.203D-03 0.371D-03 0.199D-02 0.169D-02-0.248D-02
 Coeff-Com: -0.142D-01-0.561D-03 0.292D-01 0.108D-01-0.558D-01-0.176D+00
 Coeff-Com:  0.111D+00 0.109D+01
 Coeff:     -0.307D-05 0.485D-05-0.268D-04 0.237D-04 0.828D-05 0.131D-04
 Coeff:     -0.490D-04-0.203D-03 0.371D-03 0.199D-02 0.169D-02-0.248D-02
 Coeff:     -0.142D-01-0.561D-03 0.292D-01 0.108D-01-0.558D-01-0.176D+00
 Coeff:      0.111D+00 0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.01D-09 MaxDP=1.45D-06 DE= 4.82D-11 OVMax= 1.04D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.38D-09    CP:  1.00D+00  1.32D+00
 E= -2905.10671879039     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 5.73D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10671879039     IErMin=20 ErrMin= 5.73D-08
 ErrMax= 5.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-13 BMatP= 1.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.679D-05 0.360D-05-0.252D-04-0.762D-04 0.653D-04 0.103D-03
 Coeff-Com:  0.109D-03-0.686D-03-0.129D-02 0.220D-02 0.690D-02 0.416D-02
 Coeff-Com: -0.167D-01-0.207D-01 0.211D-01 0.551D-01-0.466D-01-0.316D+00
 Coeff-Com: -0.110D+00 0.142D+01
 Coeff:      0.679D-05 0.360D-05-0.252D-04-0.762D-04 0.653D-04 0.103D-03
 Coeff:      0.109D-03-0.686D-03-0.129D-02 0.220D-02 0.690D-02 0.416D-02
 Coeff:     -0.167D-01-0.207D-01 0.211D-01 0.551D-01-0.466D-01-0.316D+00
 Coeff:     -0.110D+00 0.142D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.98D-09 MaxDP=9.68D-07 DE=-4.37D-11 OVMax= 1.15D-06

 Error on total polarization charges =  0.01686
 SCF Done:  E(UBHandHLYP) =  -2905.10671879     A.U. after   23 cycles
            NFock= 23  Conv=0.50D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900711031593D+03 PE=-1.117152028294D+04 EE= 3.217053044103D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Sat Jul 24 23:57:08 2021, MaxMem=  4294967296 cpu:     12501.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10051431D+03


 **** Warning!!: The largest beta MO coefficient is  0.10065224D+03

 Leave Link  801 at Sat Jul 24 23:57:08 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sat Jul 24 23:57:14 2021, MaxMem=  4294967296 cpu:        72.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sat Jul 24 23:57:15 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     293
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 00:18:22 2021, MaxMem=  4294967296 cpu:     14412.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 2.18D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.63D+01 5.47D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.94D-01 9.18D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.70D-03 1.24D-02.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.98D-05 7.75D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.13D-07 7.52D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.63D-09 3.21D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.78D-11 3.99D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.45D-13 2.63D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.97D-15 4.62D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.90D-16 1.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 02:09:35 2021, MaxMem=  4294967296 cpu:     77052.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     293
 Leave Link  701 at Sun Jul 25 02:10:22 2021, MaxMem=  4294967296 cpu:       417.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 02:10:22 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 02:25:17 2021, MaxMem=  4294967296 cpu:      9182.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.86286918D-01-3.40551992D+00-7.26727207D-01
 Polarizability= 2.43871563D+02-5.05659313D-01 2.03575253D+02
                -2.58311958D+00-2.50164919D+00 2.03917632D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000241017   -0.000099726   -0.000447066
      2        6           0.000098663    0.000021794   -0.000139031
      3        6           0.000022037    0.000026326    0.000052458
      4        1          -0.000129595    0.000138650   -0.000045871
      5        1           0.000005165    0.000045922   -0.000004805
      6        1           0.000018787    0.000065269    0.000030596
      7        6           0.000069913   -0.000216624   -0.000220386
      8        1           0.000051411   -0.000038360    0.000276045
      9        1          -0.000038737    0.000018889    0.000002267
     10        1          -0.000045079    0.000022210    0.000014931
     11        6           0.000054544    0.000357289    0.000550147
     12        8           0.000118874   -0.000034158   -0.000173539
     13        7          -0.000433680   -0.000211805    0.000361315
     14        1           0.000092003    0.000412018    0.000501323
     15        1           0.000638296    0.000059316   -0.000033356
     16       29           0.000017592   -0.000989527   -0.000430402
     17        1          -0.000070336   -0.000053677    0.000019896
     18        1           0.000018371    0.000045323   -0.000056627
     19        1           0.000046868   -0.000131122    0.000015053
     20        6           0.000081125   -0.000070823   -0.000055244
     21        6          -0.000111288   -0.000041904   -0.000037500
     22        1           0.000215987    0.000133983    0.000136949
     23        6          -0.000025327    0.000310552    0.000286414
     24        1           0.000093252    0.000009155    0.000070996
     25        8           0.000208898    0.000063003   -0.000014131
     26        6           0.000312557   -0.000324929   -0.000582886
     27        1           0.000036133   -0.000043515   -0.000023884
     28        7           0.000218510   -0.000241860   -0.000115151
     29        6          -0.000094758    0.000253300    0.000162300
     30        8          -0.000259884   -0.000108611   -0.000710979
     31        1           0.000042129    0.000378659   -0.000083341
     32        1          -0.000034146   -0.000021487   -0.000060140
     33       17          -0.000181361    0.000602197    0.000717200
     34        1          -0.000200415   -0.000055498    0.000034336
     35        1           0.000124019   -0.000264367   -0.000263642
     36        8          -0.000062467   -0.000038075   -0.000188342
     37        1          -0.000014452   -0.000077421    0.000037794
     38        1          -0.000206059    0.000020438    0.000145836
     39        1           0.000283445   -0.000251472    0.000874525
     40        1          -0.000719979    0.000330669   -0.000604060
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000989527 RMS     0.000264566
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 02:25:18 2021, MaxMem=  4294967296 cpu:         9.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001304740 RMS     0.000279089
 Search for a local minimum.
 Step number   5 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27909D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.03D-03 DEPred=-1.42D-03 R= 7.22D-01
 TightC=F SS=  1.41D+00  RLast= 1.11D+00 DXNew= 4.2426D-01 3.3370D+00
 Trust test= 7.22D-01 RLast= 1.11D+00 DXMaxT set to 4.24D-01
 ITU=  1  1  0 -1  0
     Eigenvalues ---    0.00025   0.00053   0.00109   0.00181   0.00201
     Eigenvalues ---    0.00245   0.00278   0.00301   0.00604   0.00668
     Eigenvalues ---    0.00873   0.01034   0.01776   0.01957   0.02002
     Eigenvalues ---    0.02434   0.03556   0.03631   0.03721   0.03821
     Eigenvalues ---    0.03934   0.03981   0.04097   0.04433   0.04543
     Eigenvalues ---    0.04551   0.04598   0.04699   0.04722   0.04773
     Eigenvalues ---    0.04818   0.04871   0.04891   0.04925   0.04954
     Eigenvalues ---    0.04992   0.05009   0.05118   0.05344   0.05824
     Eigenvalues ---    0.05916   0.06117   0.06221   0.07345   0.08035
     Eigenvalues ---    0.08359   0.08923   0.09903   0.10560   0.10628
     Eigenvalues ---    0.12518   0.12631   0.12798   0.12983   0.13446
     Eigenvalues ---    0.13533   0.14016   0.14282   0.15285   0.15304
     Eigenvalues ---    0.15436   0.15587   0.15917   0.16029   0.17456
     Eigenvalues ---    0.17912   0.19055   0.19159   0.19701   0.20079
     Eigenvalues ---    0.20830   0.21134   0.25559   0.25635   0.26799
     Eigenvalues ---    0.26901   0.27551   0.28088   0.30434   0.30652
     Eigenvalues ---    0.31610   0.31778   0.34121   0.34209   0.34864
     Eigenvalues ---    0.34880   0.35004   0.35015   0.35206   0.35216
     Eigenvalues ---    0.35338   0.35373   0.35506   0.35593   0.35805
     Eigenvalues ---    0.36125   0.36128   0.36215   0.36236   0.36806
     Eigenvalues ---    0.39166   0.39643   0.46564   0.47073   0.47560
     Eigenvalues ---    0.47828   0.50032   0.50826   0.54972   0.55024
     Eigenvalues ---    0.86269   0.86451   0.97130   1.06478
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-8.35204918D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.03D-03 SmlDif=  1.00D-05
 RMS Error=  0.3017386527D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.47259   -0.47259
 Iteration  1 RMS(Cart)=  0.16040757 RMS(Int)=  0.08224573
 Iteration  2 RMS(Cart)=  0.14722284 RMS(Int)=  0.03460197
 Iteration  3 RMS(Cart)=  0.10723846 RMS(Int)=  0.00229658
 Iteration  4 RMS(Cart)=  0.00429550 RMS(Int)=  0.00025636
 Iteration  5 RMS(Cart)=  0.00000786 RMS(Int)=  0.00025635
 Iteration  6 RMS(Cart)=  0.00000002 RMS(Int)=  0.00025635
 ITry= 1 IFail=0 DXMaxC= 1.46D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91475   0.00006   0.00085  -0.00182  -0.00097   2.91378
    R2        2.85950  -0.00001  -0.00018   0.00419   0.00401   2.86352
    R3        2.78642   0.00026  -0.00013  -0.00034  -0.00047   2.78595
    R4        2.05473  -0.00039   0.00047  -0.00100  -0.00054   2.05419
    R5        2.88046   0.00024  -0.00044   0.00287   0.00243   2.88289
    R6        2.88338   0.00002   0.00000  -0.00047  -0.00046   2.88291
    R7        2.05566   0.00006  -0.00013   0.00051   0.00039   2.05605
    R8        2.05218   0.00005  -0.00013   0.00042   0.00029   2.05246
    R9        2.05092  -0.00004   0.00007  -0.00027  -0.00019   2.05072
   R10        2.04742   0.00002   0.00006  -0.00082  -0.00077   2.04666
   R11        2.05398   0.00004   0.00013  -0.00095  -0.00081   2.05317
   R12        2.05231   0.00001  -0.00009   0.00067   0.00058   2.05289
   R13        2.04959   0.00002  -0.00005   0.00055   0.00050   2.05009
   R14        2.29193   0.00016  -0.00106  -0.00424  -0.00530   2.28663
   R15        2.45694   0.00007   0.00086   0.00554   0.00640   2.46334
   R16        1.90507   0.00042  -0.00010   0.00128   0.00117   1.90624
   R17        1.91018  -0.00005   0.00010  -0.00126  -0.00116   1.90902
   R18        3.79809  -0.00013   0.00279   0.00122   0.00402   3.80211
   R19        3.80806   0.00033   0.00261   0.00455   0.00715   3.81521
   R20        4.43132   0.00094  -0.04005  -0.06832  -0.10838   4.32294
   R21        2.05119  -0.00001  -0.00004  -0.00017  -0.00021   2.05098
   R22        2.05228  -0.00003   0.00009   0.00007   0.00016   2.05245
   R23        2.05366  -0.00011   0.00000  -0.00029  -0.00029   2.05337
   R24        2.88085  -0.00012   0.00031  -0.00062  -0.00030   2.88054
   R25        2.04978   0.00005  -0.00005   0.00020   0.00015   2.04993
   R26        2.88469  -0.00061   0.00134  -0.00328  -0.00194   2.88275
   R27        2.90488   0.00004   0.00091  -0.00296  -0.00205   2.90282
   R28        2.05538  -0.00017   0.00036  -0.00160  -0.00123   2.05415
   R29        2.05212  -0.00001   0.00001  -0.00002  -0.00001   2.05211
   R30        2.04958   0.00000  -0.00001   0.00012   0.00011   2.04969
   R31        2.45621  -0.00014   0.00046   0.00044   0.00090   2.45712
   R32        1.81659  -0.00036   0.00030  -0.00108  -0.00079   1.81581
   R33        2.78455  -0.00027   0.00063  -0.00123  -0.00060   2.78396
   R34        2.85806  -0.00069   0.00070  -0.00196  -0.00125   2.85681
   R35        2.05474   0.00007  -0.00026   0.00091   0.00066   2.05539
   R36        1.90498  -0.00012  -0.00032  -0.00089  -0.00121   1.90378
   R37        1.90808   0.00057  -0.00053   0.00123   0.00069   1.90878
   R38        2.29229   0.00021  -0.00072   0.00020  -0.00052   2.29177
   R39        1.81633  -0.00007  -0.00025  -0.00031  -0.00056   1.81577
    A1        2.02484   0.00001  -0.00123   0.01264   0.01135   2.03619
    A2        1.96466   0.00059  -0.00209   0.00717   0.00498   1.96964
    A3        1.89856  -0.00023  -0.00068  -0.01080  -0.01144   1.88711
    A4        1.86642  -0.00053   0.00293   0.00074   0.00355   1.86997
    A5        1.83000   0.00008   0.00039  -0.00542  -0.00499   1.82501
    A6        1.86901   0.00004   0.00103  -0.00656  -0.00552   1.86348
    A7        1.96974  -0.00037   0.00090  -0.00188  -0.00099   1.96876
    A8        1.96896   0.00011  -0.00043   0.00756   0.00714   1.97610
    A9        1.81161   0.00017  -0.00044   0.00086   0.00042   1.81204
   A10        1.94824   0.00025  -0.00076   0.00006  -0.00071   1.94753
   A11        1.86845   0.00004   0.00011  -0.00325  -0.00315   1.86530
   A12        1.88683  -0.00020   0.00069  -0.00414  -0.00346   1.88338
   A13        1.94008   0.00025  -0.00048   0.00272   0.00224   1.94232
   A14        1.90813   0.00004  -0.00014  -0.00114  -0.00128   1.90685
   A15        1.95243  -0.00005  -0.00013   0.00179   0.00167   1.95410
   A16        1.88266  -0.00009   0.00014  -0.00121  -0.00107   1.88159
   A17        1.89289  -0.00015   0.00065  -0.00305  -0.00240   1.89049
   A18        1.88557   0.00000  -0.00003   0.00073   0.00070   1.88627
   A19        1.97091  -0.00035   0.00155  -0.00140   0.00014   1.97104
   A20        1.94209   0.00007  -0.00065   0.00332   0.00266   1.94476
   A21        1.91486  -0.00002   0.00012  -0.00377  -0.00365   1.91121
   A22        1.88487   0.00019  -0.00121   0.00673   0.00551   1.89038
   A23        1.86846   0.00013   0.00002  -0.00396  -0.00395   1.86451
   A24        1.87894   0.00001   0.00013  -0.00109  -0.00095   1.87799
   A25        2.13364   0.00011   0.00157   0.00062   0.00219   2.13583
   A26        2.00787  -0.00002  -0.00257   0.00006  -0.00252   2.00536
   A27        2.14087  -0.00008   0.00095  -0.00060   0.00035   2.14123
   A28        1.90987   0.00073  -0.00334   0.00505   0.00208   1.91195
   A29        1.91848   0.00031   0.00013   0.00784   0.00752   1.92600
   A30        1.96061  -0.00093   0.01157   0.00874   0.02043   1.98104
   A31        1.84971  -0.00011  -0.00270   0.00971   0.00689   1.85659
   A32        1.92474   0.00009  -0.00785  -0.01193  -0.01984   1.90491
   A33        1.89714  -0.00004   0.00151  -0.01946  -0.01817   1.87897
   A34        1.70140  -0.00056   0.00951  -0.04493  -0.03506   1.66634
   A35        1.69827   0.00008   0.00877  -0.00460   0.00449   1.70277
   A36        1.88886   0.00002  -0.00034   0.00133   0.00099   1.88985
   A37        1.94420   0.00015  -0.00033   0.00304   0.00271   1.94691
   A38        1.88457  -0.00001  -0.00025   0.00013  -0.00012   1.88445
   A39        1.95321  -0.00012   0.00074  -0.00423  -0.00349   1.94972
   A40        1.87332   0.00005   0.00000   0.00083   0.00083   1.87415
   A41        1.91699  -0.00009   0.00014  -0.00101  -0.00087   1.91613
   A42        1.88358  -0.00001  -0.00036   0.00246   0.00210   1.88568
   A43        1.88595   0.00014  -0.00080   0.00146   0.00066   1.88661
   A44        1.84040  -0.00018   0.00028  -0.00170  -0.00142   1.83897
   A45        1.94910  -0.00037   0.00083  -0.00190  -0.00107   1.94802
   A46        1.92799   0.00050  -0.00055   0.00238   0.00182   1.92981
   A47        1.97101  -0.00007   0.00052  -0.00244  -0.00192   1.96909
   A48        1.96213  -0.00022   0.00229  -0.00413  -0.00184   1.96029
   A49        1.95823  -0.00007  -0.00025   0.00095   0.00069   1.95893
   A50        1.91084   0.00014  -0.00105   0.00285   0.00180   1.91264
   A51        1.88714   0.00020  -0.00071  -0.00001  -0.00072   1.88642
   A52        1.86421  -0.00001  -0.00038   0.00040   0.00003   1.86423
   A53        1.87704  -0.00003   0.00001   0.00005   0.00005   1.87709
   A54        1.93030  -0.00022  -0.00023  -0.00086  -0.00109   1.92921
   A55        2.00432   0.00130  -0.00302   0.00819   0.00516   2.00948
   A56        1.98940  -0.00045  -0.00004  -0.00089  -0.00095   1.98844
   A57        1.89017  -0.00020  -0.00117  -0.00258  -0.00375   1.88642
   A58        1.87337  -0.00074   0.00235   0.00077   0.00310   1.87647
   A59        1.87209  -0.00042   0.00209  -0.00386  -0.00177   1.87032
   A60        1.82257   0.00044   0.00023  -0.00291  -0.00269   1.81988
   A61        1.95212  -0.00037   0.01236   0.01145   0.02368   1.97580
   A62        1.92009  -0.00013  -0.00146  -0.01913  -0.02044   1.89965
   A63        1.88739   0.00015  -0.00645  -0.01322  -0.01949   1.86790
   A64        1.92702   0.00004   0.00053  -0.00519  -0.00446   1.92256
   A65        1.91838   0.00025  -0.00348   0.01954   0.01466   1.93304
   A66        1.85596   0.00009  -0.00232   0.00624   0.00453   1.86050
   A67        2.00419  -0.00051   0.00033  -0.00093  -0.00060   2.00359
   A68        2.14387   0.00048  -0.00044   0.00088   0.00044   2.14431
   A69        2.13434   0.00004   0.00010   0.00011   0.00020   2.13455
   A70        1.92769  -0.00004  -0.00020  -0.00378  -0.00397   1.92372
   A71        3.39967  -0.00048   0.01827  -0.04953  -0.03056   3.36911
   A72        3.14078   0.00094  -0.00288   0.03765   0.03454   3.17531
    D1       -1.37503   0.00008  -0.00725   0.06755   0.06033  -1.31470
    D2        0.85336   0.00020  -0.00790   0.07251   0.06465   0.91801
    D3        2.89148   0.00011  -0.00755   0.07179   0.06427   2.95575
    D4        2.75033   0.00028  -0.00849   0.04993   0.04142   2.79175
    D5       -1.30446   0.00040  -0.00914   0.05489   0.04573  -1.25873
    D6        0.73365   0.00032  -0.00879   0.05417   0.04536   0.77902
    D7        0.68188   0.00002  -0.00805   0.06081   0.05275   0.73463
    D8        2.91027   0.00014  -0.00869   0.06577   0.05706   2.96733
    D9       -1.33480   0.00005  -0.00835   0.06504   0.05669  -1.27811
   D10       -2.39013  -0.00013   0.00667  -0.05863  -0.05198  -2.44210
   D11        0.79320  -0.00032   0.00824  -0.06083  -0.05261   0.74059
   D12       -0.18203   0.00023   0.00542  -0.03908  -0.03364  -0.21567
   D13        3.00129   0.00004   0.00698  -0.04128  -0.03428   2.96702
   D14        1.79865   0.00009   0.00798  -0.04858  -0.04061   1.75804
   D15       -1.30121  -0.00010   0.00954  -0.05079  -0.04124  -1.34245
   D16       -1.42576  -0.00011  -0.02388   0.06266   0.03887  -1.38690
   D17        0.59877   0.00034  -0.02901   0.08175   0.05277   0.65154
   D18        2.71353  -0.00011  -0.01943   0.06833   0.04878   2.76231
   D19        2.61396  -0.00015  -0.02305   0.04049   0.01753   2.63149
   D20       -1.64469   0.00031  -0.02817   0.05958   0.03143  -1.61326
   D21        0.47007  -0.00015  -0.01860   0.04616   0.02745   0.49751
   D22        0.65993  -0.00002  -0.02527   0.04930   0.02411   0.68404
   D23        2.68447   0.00044  -0.03040   0.06838   0.03801   2.72248
   D24       -1.48396  -0.00002  -0.02083   0.05496   0.03402  -1.44994
   D25       -0.92095   0.00004  -0.00586   0.04425   0.03838  -0.88257
   D26       -2.99744  -0.00002  -0.00566   0.04481   0.03914  -2.95830
   D27        1.19794  -0.00001  -0.00545   0.04351   0.03806   1.23600
   D28        3.12300  -0.00001  -0.00539   0.03540   0.03002  -3.13016
   D29        1.04652  -0.00007  -0.00518   0.03596   0.03078   1.07730
   D30       -1.04128  -0.00006  -0.00497   0.03466   0.02970  -1.01159
   D31        1.06141   0.00008  -0.00586   0.04238   0.03652   1.09793
   D32       -1.01508   0.00001  -0.00566   0.04293   0.03728  -0.97780
   D33       -3.10288   0.00003  -0.00545   0.04164   0.03619  -3.06668
   D34        0.90601   0.00019  -0.01071   0.09128   0.08056   0.98657
   D35       -1.21707   0.00014  -0.00977   0.08108   0.07130  -1.14577
   D36        2.98867   0.00010  -0.00960   0.08278   0.07317   3.06185
   D37       -3.13753  -0.00002  -0.01048   0.09509   0.08461  -3.05292
   D38        1.02258  -0.00007  -0.00954   0.08489   0.07535   1.09793
   D39       -1.05487  -0.00010  -0.00938   0.08659   0.07722  -0.97764
   D40       -1.08698   0.00004  -0.01036   0.08861   0.07826  -1.00873
   D41        3.07313   0.00000  -0.00942   0.07841   0.06899  -3.14107
   D42        0.99568  -0.00004  -0.00925   0.08011   0.07087   1.06655
   D43        3.09073   0.00013  -0.00081   0.00671   0.00590   3.09663
   D44       -0.00893  -0.00006   0.00075   0.00446   0.00521  -0.00372
   D45        1.42680   0.00033   0.06476   0.03040   0.09580   1.52260
   D46       -0.70869  -0.00002   0.06652   0.02640   0.09341  -0.61528
   D47       -2.72944   0.00009   0.07330   0.03251   0.10586  -2.62358
   D48        3.04164   0.00002   0.16643   0.37651   0.54163  -2.69992
   D49        0.80814   0.00040   0.15348   0.41775   0.57046   1.37860
   D50       -1.19455   0.00045   0.15683   0.40472   0.56215  -0.63240
   D51        0.81549   0.00012   0.16216   0.39816   0.55953   1.37502
   D52       -1.41801   0.00051   0.14921   0.43940   0.58837  -0.82964
   D53        2.86249   0.00055   0.15257   0.42638   0.58005  -2.84065
   D54       -1.18239  -0.00008   0.16695   0.38556   0.55177  -0.63061
   D55        2.86730   0.00031   0.15400   0.42679   0.58061  -2.83528
   D56        0.86461   0.00035   0.15735   0.41377   0.57229   1.43690
   D57        1.50886   0.00007   0.09106   0.36599   0.45815   1.96701
   D58       -0.63942   0.00037   0.08297   0.37837   0.46234  -0.17708
   D59       -2.65956   0.00024   0.09026   0.38868   0.47808  -2.18148
   D60       -1.05131  -0.00004   0.00082  -0.00870  -0.00787  -1.05918
   D61       -3.12173   0.00002   0.00154  -0.01091  -0.00937  -3.13110
   D62        0.95236   0.00001   0.00066  -0.00809  -0.00743   0.94494
   D63        3.11470  -0.00008   0.00097  -0.00958  -0.00861   3.10609
   D64        1.04428  -0.00003   0.00169  -0.01180  -0.01011   1.03417
   D65       -1.16482  -0.00004   0.00081  -0.00898  -0.00817  -1.17298
   D66        1.03585  -0.00001   0.00040  -0.00726  -0.00686   1.02899
   D67       -1.03457   0.00004   0.00112  -0.00948  -0.00836  -1.04292
   D68        3.03953   0.00003   0.00024  -0.00665  -0.00641   3.03311
   D69       -3.10306   0.00003  -0.00102   0.00217   0.00115  -3.10191
   D70        1.04855  -0.00001  -0.00159   0.00453   0.00294   1.05149
   D71       -1.03406  -0.00002  -0.00074   0.00197   0.00123  -1.03283
   D72       -1.03405  -0.00010  -0.00148   0.00498   0.00350  -1.03055
   D73        3.11756  -0.00015  -0.00205   0.00734   0.00529   3.12285
   D74        1.03495  -0.00016  -0.00120   0.00478   0.00358   1.03853
   D75        1.15139   0.00021  -0.00115   0.00473   0.00358   1.15497
   D76       -0.98019   0.00017  -0.00173   0.00709   0.00537  -0.97482
   D77       -3.06280   0.00016  -0.00088   0.00453   0.00366  -3.05914
   D78        3.12837   0.00022  -0.00073  -0.01088  -0.01161   3.11675
   D79       -0.98320  -0.00009  -0.00008  -0.00357  -0.00365  -0.98685
   D80        1.03686   0.00006  -0.00059  -0.00938  -0.00997   1.02689
   D81        1.09765   0.00009  -0.00019  -0.01400  -0.01419   1.08346
   D82       -3.01392  -0.00023   0.00046  -0.00669  -0.00623  -3.02015
   D83       -0.99386  -0.00008  -0.00005  -0.01250  -0.01254  -1.00640
   D84       -1.09917   0.00023  -0.00125  -0.01148  -0.01273  -1.11190
   D85        1.07244  -0.00008  -0.00060  -0.00417  -0.00477   1.06768
   D86        3.09251   0.00007  -0.00111  -0.00998  -0.01108   3.08142
   D87        3.08665   0.00006   0.00216  -0.00034   0.00182   3.08847
   D88       -0.01325  -0.00019   0.00252  -0.00185   0.00067  -0.01258
   D89        2.69556   0.00025  -0.02525  -0.01070  -0.03618   2.65939
   D90       -1.44328  -0.00015  -0.01826  -0.03099  -0.04917  -1.49246
   D91        0.59883   0.00013  -0.02290  -0.01469  -0.03741   0.56142
   D92        0.46399   0.00048  -0.02486  -0.01634  -0.04143   0.42256
   D93        2.60833   0.00008  -0.01787  -0.03662  -0.05443   2.55390
   D94       -1.63274   0.00037  -0.02251  -0.02032  -0.04267  -1.67541
   D95       -1.48612   0.00052  -0.02714  -0.01158  -0.03896  -1.52508
   D96        0.65821   0.00012  -0.02015  -0.03187  -0.05195   0.60626
   D97        2.70033   0.00041  -0.02479  -0.01557  -0.04019   2.66013
   D98        0.70295  -0.00020  -0.00191  -0.01716  -0.01907   0.68388
   D99       -2.48008   0.00006  -0.00229  -0.01563  -0.01792  -2.49800
   D100       2.94315   0.00059  -0.00404  -0.00634  -0.01038   2.93278
   D101      -0.23987   0.00084  -0.00442  -0.00481  -0.00923  -0.24910
   D102      -1.35631   0.00000  -0.00061  -0.01169  -0.01230  -1.36861
   D103       1.74385   0.00026  -0.00099  -0.01016  -0.01115   1.73270
         Item               Value     Threshold  Converged?
 Maximum Force            0.001305     0.000450     NO 
 RMS     Force            0.000279     0.000300     YES
 Maximum Displacement     1.462396     0.001800     NO 
 RMS     Displacement     0.401118     0.001200     NO 
 Predicted change in Energy=-9.040082D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 02:25:41 2021, MaxMem=  4294967296 cpu:       188.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.880569    0.115160    0.486687
      2          6           0       -4.105543   -0.810416    0.344492
      3          6           0       -5.389595   -0.047996    0.032638
      4          1           0       -5.538082    0.774570    0.726171
      5          1           0       -6.236681   -0.719554    0.128053
      6          1           0       -5.389162    0.351432   -0.974061
      7          6           0       -3.881955   -1.957805   -0.635751
      8          1           0       -3.020780   -2.569703   -0.381948
      9          1           0       -3.754226   -1.593158   -1.651062
     10          1           0       -4.746153   -2.613580   -0.628994
     11          6           0       -2.299074    0.675411   -0.795554
     12          8           0       -1.106866    0.774018   -0.977482
     13          7           0       -1.771946   -0.512301    1.228779
     14          1           0       -1.959179   -0.465121    2.218869
     15          1           0       -1.705566   -1.493535    0.997923
     16         29           0        0.019023    0.325008    0.855345
     17          1           0        4.719777   -0.869771   -0.289759
     18          1           0        5.081840    1.506616    0.335705
     19          1           0        4.109698    2.019861   -1.039868
     20          6           0        4.745101    1.225482   -0.657876
     21          6           0        4.023405   -0.117107   -0.645433
     22          1           0        2.889272    0.210882   -2.482325
     23          6           0        3.562722   -0.520381   -2.042661
     24          1           0        3.063443   -1.484711   -2.048420
     25          8           0        3.031030   -2.463861    0.573822
     26          6           0        2.878798   -0.105103    0.378949
     27          1           0        5.615606    1.168484   -1.302634
     28          7           0        1.814329    0.878916    0.116356
     29          6           0        2.216845   -1.450080    0.574566
     30          8           0        1.023985   -1.564263    0.761162
     31          1           0        2.554069   -3.279358    0.749233
     32          1           0        4.421070   -0.592558   -2.701819
     33         17           0       -0.157859    1.944150    2.461651
     34          1           0       -4.225263   -1.237615    1.337940
     35          1           0       -3.182667    0.990915    1.055396
     36          8           0       -3.180018    1.085888   -1.664273
     37          1           0       -2.739955    1.462946   -2.430716
     38          1           0        3.300371    0.130528    1.353512
     39          1           0        2.064693    1.773474    0.506236
     40          1           0        1.694542    1.020248   -0.876590
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.541906   0.000000
     3  C    2.554994   1.525558   0.000000
     4  H    2.748555   2.170260   1.086117   0.000000
     5  H    3.476903   2.144026   1.085195   1.754478   0.000000
     6  H    2.912499   2.176270   1.083045   1.758412   1.754981
     7  C    2.561216   1.525572   2.523311   3.473250   2.767923
     8  H    2.825363   2.190780   3.484563   4.330000   3.745020
     9  H    2.872560   2.172175   2.810126   3.799937   3.176637
    10  H    3.488721   2.146965   2.726536   3.734058   2.526288
    11  C    1.515308   2.602060   3.280326   3.580035   4.278285
    12  O    2.392468   3.640070   4.476362   4.747431   5.456002
    13  N    1.474263   2.513268   3.838453   4.011537   4.603087
    14  H    2.046005   2.870435   4.089175   4.071060   4.767941
    15  H    2.056671   2.579441   4.073504   4.461651   4.678325
    16  Cu   2.930457   4.308388   5.483533   5.576756   6.383878
    17  H    7.703130   8.848281  10.147840  10.438374  10.965450
    18  H    8.084485   9.475058  10.590544  10.652281  11.537238
    19  H    7.404193   8.798699   9.780740   9.886825  10.766429
    20  C    7.790615   9.136932  10.237706  10.385700  11.180357
    21  C    7.000036   8.218299   9.437645   9.700434  10.306823
    22  H    6.489627   7.613237   8.656310   9.035070   9.537442
    23  C    6.951079   8.036474   9.201847   9.600415  10.038923
    24  H    6.657149   7.587824   8.823197   9.316058   9.582004
    25  O    6.450267   7.329199   8.777028   9.161896   9.440963
    26  C    5.764583   7.019948   8.275839   8.469844   9.139609
    27  H    8.746207  10.056332  11.152454  11.343543  12.086697
    28  N    4.771009   6.160420   7.263794   7.378395   8.208167
    29  C    5.333041   6.358828   7.753545   8.069135   8.496772
    30  O    4.259265   5.201342   6.630522   6.966498   7.337004
    31  H    6.413031   7.114065   8.605638   9.050843   9.176913
    32  H    7.998835   9.057074  10.199164  10.620963  11.027781
    33  Cl   3.828686   5.258727   6.102443   5.772920   7.035131
    34  H    2.088740   1.088012   2.115343   2.479243   2.403750
    35  H    1.087033   2.145199   2.644976   2.388132   3.621142
    36  O    2.378784   2.913366   3.007894   3.372181   3.976838
    37  H    3.216759   3.838592   3.920670   4.274262   4.851567
    38  H    6.241445   7.533330   8.791592   8.884064   9.652965
    39  H    5.215937   6.691373   7.688203   7.671269   8.675887
    40  H    4.858945   6.203496   7.221693   7.412156   8.181719
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.778256   0.000000
     8  H    3.806949   1.086488   0.000000
     9  H    2.629216   1.086343   1.761316   0.000000
    10  H    3.053495   1.084862   1.743523   1.752086   0.000000
    11  C    3.112148   3.076504   3.350029   2.827679   4.102853
    12  O    4.303097   3.909061   3.898487   3.614657   4.984143
    13  N    4.322359   3.165137   2.896020   3.659395   4.088106
    14  H    4.756715   3.751536   3.510058   4.412599   4.526967
    15  H    4.567440   2.760635   2.189057   3.350233   3.625815
    16  Cu   5.709281   4.759436   4.376145   4.919232   5.791845
    17  H   10.205403   8.677172   7.925559   8.613081   9.631189
    18  H   10.615640   9.658962   9.098563   9.572456  10.700286
    19  H    9.644497   8.935975   8.505332   8.675757  10.003184
    20  C   10.176798   9.195646   8.648033   9.009424  10.238318
    21  C    9.429949   8.116833   7.463591   7.980073   9.117994
    22  H    8.415882   7.345921   6.860900   6.934091   8.349380
    23  C    9.057493   7.711601   7.092262   7.405533   8.684316
    24  H    8.716203   7.103380   6.400946   6.830100   8.017413
    25  O    9.012294   7.036229   6.127732   7.193604   7.871072
    26  C    8.390364   7.083071   6.438807   7.094523   8.090012
    27  H   11.039947  10.021081   9.455626   9.774549  11.050966
    28  N    7.304624   6.407831   5.959829   6.343794   7.469472
    29  C    7.968377   6.238430   5.440697   6.373977   7.161399
    30  O    6.914430   5.116101   4.321775   5.352660   6.027280
    31  H    8.902095   6.714691   5.732549   6.956958   7.458955
    32  H   10.005843   8.664453   8.041892   8.303057   9.613486
    33  Cl   6.458126   6.219971   6.054523   6.508519   7.167806
    34  H    3.037282   2.128846   2.486614   3.046706   2.456305
    35  H    3.065331   3.470437   3.843197   3.785371   4.274815
    36  O    2.428195   3.288562   3.877249   2.739923   4.148572
    37  H    3.221118   4.028350   4.531950   3.313062   4.887648
    38  H    8.998576   7.739774   7.089430   7.859128   8.729663
    39  H    7.731328   7.112609   6.746414   7.060309   8.180625
    40  H    7.115875   6.326462   5.946989   6.092518   7.399228
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.210033   0.000000
    13  N    2.405503   2.639040   0.000000
    14  H    3.240846   3.532500   1.008741   0.000000
    15  H    2.876306   3.066343   1.010209   1.616373   0.000000
    16  Cu   2.867372   2.197383   2.011991   2.529187   2.510305
    17  H    7.204699   6.093011   6.676542   7.146006   6.582722
    18  H    7.513224   6.368771   7.200555   7.550497   7.450390
    19  H    6.552831   5.363633   6.793551   7.322961   7.093224
    20  C    7.066961   5.878052   7.003661   7.488736   7.193457
    21  C    6.373725   5.217667   6.103683   6.642037   6.116885
    22  H    5.475392   4.307064   6.001853   6.787170   6.010798
    23  C    6.111125   4.961364   6.257880   6.975319   6.160116
    24  H    5.915437   4.862124   5.921706   6.669037   5.658951
    25  O    6.335632   5.478375   5.225528   5.621684   4.853528
    26  C    5.366471   4.300962   4.745254   5.188539   4.829830
    27  H    7.946220   6.741881   7.988054   8.511581   8.122712
    28  N    4.218184   3.121036   4.004290   4.523976   4.335359
    29  C    5.175757   4.289816   4.149443   4.594894   3.945431
    30  O    4.299096   3.609843   3.023660   3.497469   2.740713
    31  H    6.448221   5.728337   5.157613   5.518076   4.625526
    32  H    7.099431   5.949701   7.335495   8.058348   7.213564
    33  Cl   4.099254   3.754658   3.187381   3.017994   4.044203
    34  H    3.452777   4.374042   2.560617   2.551062   2.555383
    35  H    2.075161   2.913518   2.068780   2.229491   2.890955
    36  O    1.303544   2.206106   3.592579   4.356015   3.989326
    37  H    1.867711   2.292049   4.269725   5.093692   4.643954
    38  H    6.022388   5.027062   5.114409   5.363441   5.274791
    39  H    4.684321   3.641307   4.524007   4.912837   5.012979
    40  H    4.009296   2.814018   4.335646   5.013767   4.625325
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.983557   0.000000
    18  H    5.224781   2.483849   0.000000
    19  H    4.816428   3.047102   1.760875   0.000000
    20  C    5.043462   2.127495   1.086108   1.086597   0.000000
    21  C    4.299171   1.085330   2.172416   2.174777   1.524318
    22  H    4.403566   3.053835   3.798365   2.615823   2.793230
    23  C    4.655203   2.129205   3.474631   2.785248   2.522635
    24  H    4.579894   2.492887   4.325045   3.793923   3.479474
    25  O    4.114515   2.477653   4.475177   4.885824   4.250455
    26  C    2.930914   2.102639   2.730000   2.836128   2.515661
    27  H    6.057232   2.445998   1.755959   1.749756   1.084776
    28  N    2.018921   3.415327   3.334479   2.811997   3.051060
    29  C    2.839048   2.710809   4.123991   4.269634   3.881961
    30  O    2.141999   3.904565   5.106613   5.060758   4.862412
    31  H    4.407853   3.402339   5.428276   5.805392   5.203283
    32  H    5.733529   2.446243   3.750959   3.111875   2.754627
    33  Cl   2.287604   6.267355   5.671466   5.520725   5.855506
    34  H    4.548478   9.099365   9.754868   9.259411   9.514072
    35  H    3.276320   8.229229   8.311798   7.656856   8.114175
    36  O    4.142617   8.253524   8.510889   7.375781   7.989984
    37  H    4.439038   8.103880   8.296714   7.011587   7.695805
    38  H    3.324640   2.390742   2.470462   3.154814   2.707739
    39  H    2.530751   3.830121   3.033722   2.575498   2.973221
    40  H    2.508051   3.615050   3.630427   2.618943   3.065268
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.183577   0.000000
    23  C    1.525485   1.087008   0.000000
    24  H    2.181798   1.758876   1.085930   0.000000
    25  O    2.824650   4.063789   3.302391   2.799275   0.000000
    26  C    1.536108   2.878688   2.550372   2.798130   2.371686
    27  H    2.149362   3.121149   2.759391   3.756218   4.836843
    28  N    2.540158   2.890487   3.110669   3.439953   3.586613
    29  C    2.555166   3.543379   3.086357   2.756444   1.300250
    30  O    3.615147   4.141333   3.923811   3.472675   2.207398
    31  H    3.755513   4.768344   4.052653   3.362600   0.960883
    32  H    2.147769   1.743588   1.084647   1.751005   4.020424
    33  Cl   5.602296   6.060704   6.340778   6.517256   5.758774
    34  H    8.557443   8.204217   8.520305   8.040754   7.398739
    35  H    7.486522   7.070528   7.575107   7.401101   7.125828
    36  O    7.373910   6.186366   6.941745   6.762866   7.495793
    37  H    7.171251   5.767020   6.618754   6.520296   7.599430
    38  H    2.140066   3.858640   3.467924   3.773364   2.722373
    39  H    2.955874   3.471761   3.742023   4.259054   4.346653
    40  H    2.602040   2.158897   2.687630   3.085757   4.003612
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.455410   0.000000
    28  N    1.473208   4.067811   0.000000
    29  C    1.511758   4.683197   2.407529   0.000000
    30  O    2.390725   5.728013   2.647553   1.212753   0.000000
    31  H    3.212235   5.776371   4.270713   1.868284   2.298445
    32  H    3.479561   2.546744   4.111257   4.040872   4.947386
    33  Cl   4.214068   6.935733   3.244174   4.552044   4.073988
    34  H    7.257405  10.469223   6.515262   6.490657   5.290933
    35  H    6.196789   9.110513   5.085697   5.945114   4.930662
    36  O    6.504034   8.803443   5.306315   6.369432   5.529890
    37  H    6.474826   8.436508   5.250730   6.487473   5.789587
    38  H    1.087667   3.673251   2.073393   2.068600   2.899159
    39  H    2.051346   4.030757   1.007434   3.227867   3.505503
    40  H    2.060400   3.946926   1.010081   2.912245   3.132343
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.755454   0.000000
    33  Cl   6.129598   7.352748   0.000000
    34  H    7.104549   9.565292   5.284897   0.000000
    35  H    7.158149   8.627912   3.469247   2.476526   0.000000
    36  O    7.600009   7.853039   5.185876   3.937573   2.721328
    37  H    7.786412   7.455123   5.552840   4.868464   3.545672
    38  H    3.542519   4.269019   4.059132   7.649001   6.546672
    39  H    5.082288   4.630576   2.965218   7.022958   5.333738
    40  H    4.676397   3.656030   3.927956   6.711645   5.246008
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960866   0.000000
    38  H    7.212155   7.251293   0.000000
    39  H    5.717594   5.639748   2.223522   0.000000
    40  H    4.938228   4.719752   2.888536   1.617581   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.17D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.809269    0.177892    0.086353
      2          6           0       -4.026542   -0.644831    0.554165
      3          6           0       -5.304924   -0.289493   -0.198697
      4          1           0       -5.474649    0.783272   -0.203155
      5          1           0       -6.151627   -0.757406    0.293035
      6          1           0       -5.279710   -0.634381   -1.225051
      7          6           0       -3.772997   -2.149183    0.550871
      8          1           0       -2.916405   -2.435453    1.154822
      9          1           0       -3.620174   -2.523663   -0.457371
     10          1           0       -4.634550   -2.662617    0.964437
     11          6           0       -2.196613   -0.210567   -1.244027
     12          8           0       -1.000445   -0.229097   -1.425738
     13          7           0       -1.718020    0.199847    1.077386
     14          1           0       -1.931250    0.871288    1.799369
     15          1           0       -1.641857   -0.697014    1.536037
     16         29           0        0.078867    0.633542    0.282896
     17          1           0        4.812505   -0.924695    0.262614
     18          1           0        5.148959    1.300557   -0.788367
     19          1           0        4.211141    0.785176   -2.186781
     20          6           0        4.839390    0.437860   -1.371080
     21          6           0        4.122781   -0.593448   -0.507124
     22          1           0        3.035799   -1.551273   -2.140847
     23          6           0        3.700332   -1.812417   -1.321221
     24          1           0        3.205085   -2.562275   -0.711560
     25          8           0        3.107901   -1.617749    1.921759
     26          6           0        2.951750    0.054303    0.247020
     27          1           0        5.726664   -0.004616   -1.811193
     28          7           0        1.890735    0.614977   -0.607517
     29          6           0        2.290084   -0.859401    1.253377
     30          8           0        1.093202   -0.849761    1.448699
     31          1           0        2.629655   -2.136583    2.573977
     32          1           0        4.575888   -2.276019   -1.762736
     33         17           0       -0.146165    2.903135    0.460207
     34          1           0       -4.170546   -0.332063    1.586255
     35          1           0       -3.129494    1.207644   -0.050417
     36          8           0       -3.056119   -0.475414   -2.187601
     37          1           0       -2.597624   -0.673579   -3.008440
     38          1           0        3.346795    0.871663    0.846086
     39          1           0        2.127381    1.554594   -0.883274
     40          1           0        1.796402    0.079534   -1.458790
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5460089      0.1786256      0.1683067
 Leave Link  202 at Sun Jul 25 02:25:41 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2149.1925966298 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2769
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.37D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     179
 GePol: Fraction of low-weight points (<1% of avg)   =       6.46%
 GePol: Cavity surface area                          =    371.825 Ang**2
 GePol: Cavity volume                                =    400.877 Ang**3
 Leave Link  301 at Sun Jul 25 02:25:41 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.09D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 02:25:47 2021, MaxMem=  4294967296 cpu:        53.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 02:25:47 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998803    0.047259    0.012554    0.000765 Ang=   5.61 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75930344641    
 Leave Link  401 at Sun Jul 25 02:26:04 2021, MaxMem=  4294967296 cpu:       155.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23002083.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2763.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.76D-15 for   1693     98.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2729.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.42D-10 for   2286   2284.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for    596.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.88D-15 for   1655     75.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    125.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.38D-16 for   2231    379.
 E= -2904.56738084682    
 DIIS: error= 1.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.56738084682     IErMin= 1 ErrMin= 1.18D-02
 ErrMax= 1.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D+00 BMatP= 1.45D+00
 IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.99D-03 MaxDP=9.95D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.96D-03    CP:  9.75D-01
 E= -2903.71529713437     Delta-E=        0.852083712446 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.58D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2904.56738084682     IErMin= 1 ErrMin= 1.18D-02
 ErrMax= 6.58D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D+01 BMatP= 1.45D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.913D+00 0.873D-01
 Coeff:      0.913D+00 0.873D-01
 Gap=     0.558 Goal=   None    Shift=    0.000
 Gap=     0.385 Goal=   None    Shift=    0.000
 RMSDP=2.52D-02 MaxDP=6.65D+00 DE= 8.52D-01 OVMax= 2.27D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.32D-03    CP:  1.08D+00  5.70D-01
 E= -2905.05949577333     Delta-E=       -1.344198638953 Rises=F Damp=F
 DIIS: error= 1.58D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.05949577333     IErMin= 1 ErrMin= 1.18D-02
 ErrMax= 1.58D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.16D-01 BMatP= 1.45D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.255D-01 0.118D+00 0.857D+00
 Coeff:      0.255D-01 0.118D+00 0.857D+00
 Gap=     0.355 Goal=   None    Shift=    0.000
 Gap=     0.313 Goal=   None    Shift=    0.000
 RMSDP=3.24D-03 MaxDP=7.62D-01 DE=-1.34D+00 OVMax= 3.69D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.73D-03    CP:  9.85D-01  5.65D-01  8.20D-01
 E= -2905.09827780029     Delta-E=       -0.038782026961 Rises=F Damp=F
 DIIS: error= 7.94D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09827780029     IErMin= 4 ErrMin= 7.94D-03
 ErrMax= 7.94D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-01 BMatP= 4.16D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.442D-01 0.229D-01 0.393D+00 0.629D+00
 Coeff:     -0.442D-01 0.229D-01 0.393D+00 0.629D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.25D-04 MaxDP=7.45D-02 DE=-3.88D-02 OVMax= 1.38D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.93D-04    CP:  9.81D-01  5.71D-01  8.31D-01  9.51D-01
 E= -2905.10621389047     Delta-E=       -0.007936090183 Rises=F Damp=F
 DIIS: error= 1.09D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10621389047     IErMin= 5 ErrMin= 1.09D-03
 ErrMax= 1.09D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.73D-03 BMatP= 1.03D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-01-0.270D-02 0.111D+00 0.249D+00 0.661D+00
 Coeff:     -0.181D-01-0.270D-02 0.111D+00 0.249D+00 0.661D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.14D-04 MaxDP=3.29D-02 DE=-7.94D-03 OVMax= 5.67D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.82D-04    CP:  9.83D-01  5.70D-01  8.48D-01  9.58D-01  9.25D-01
 E= -2905.10732629332     Delta-E=       -0.001112402848 Rises=F Damp=F
 DIIS: error= 6.99D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10732629332     IErMin= 6 ErrMin= 6.99D-04
 ErrMax= 6.99D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.29D-04 BMatP= 5.73D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-02-0.236D-02 0.153D-01 0.283D-01 0.246D+00 0.717D+00
 Coeff:     -0.421D-02-0.236D-02 0.153D-01 0.283D-01 0.246D+00 0.717D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=2.25D-02 DE=-1.11D-03 OVMax= 6.04D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.91D-05    CP:  9.85D-01  5.72D-01  8.56D-01  9.25D-01  9.47D-01
                    CP:  9.44D-01
 E= -2905.10754907724     Delta-E=       -0.000222783922 Rises=F Damp=F
 DIIS: error= 6.06D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10754907724     IErMin= 7 ErrMin= 6.06D-04
 ErrMax= 6.06D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-04 BMatP= 6.29D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-02-0.329D-03-0.146D-01-0.368D-01-0.316D-01 0.281D+00
 Coeff-Com:  0.801D+00
 Coeff:      0.145D-02-0.329D-03-0.146D-01-0.368D-01-0.316D-01 0.281D+00
 Coeff:      0.801D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.41D-05 MaxDP=7.25D-03 DE=-2.23D-04 OVMax= 6.92D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.36D-05    CP:  9.86D-01  5.72D-01  8.57D-01  9.23D-01  9.95D-01
                    CP:  9.99D-01  1.02D+00
 E= -2905.10768836174     Delta-E=       -0.000139284500 Rises=F Damp=F
 DIIS: error= 5.57D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10768836174     IErMin= 8 ErrMin= 5.57D-04
 ErrMax= 5.57D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.15D-05 BMatP= 1.57D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-02 0.223D-03-0.669D-02-0.939D-02-0.505D-01-0.832D-01
 Coeff-Com:  0.176D+00 0.972D+00
 Coeff:      0.103D-02 0.223D-03-0.669D-02-0.939D-02-0.505D-01-0.832D-01
 Coeff:      0.176D+00 0.972D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.13D-05 MaxDP=6.03D-03 DE=-1.39D-04 OVMax= 7.47D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.17D-05    CP:  9.86D-01  5.72D-01  8.57D-01  9.24D-01  1.01D+00
                    CP:  1.05D+00  1.08D+00  1.50D+00
 E= -2905.10780229853     Delta-E=       -0.000113936790 Rises=F Damp=F
 DIIS: error= 4.88D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10780229853     IErMin= 9 ErrMin= 4.88D-04
 ErrMax= 4.88D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.05D-05 BMatP= 7.15D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-03 0.147D-03 0.696D-02 0.182D-01 0.149D-02-0.205D+00
 Coeff-Com: -0.469D+00 0.199D+00 0.145D+01
 Coeff:     -0.255D-03 0.147D-03 0.696D-02 0.182D-01 0.149D-02-0.205D+00
 Coeff:     -0.469D+00 0.199D+00 0.145D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.84D-05 MaxDP=8.25D-03 DE=-1.14D-04 OVMax= 1.32D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  9.85D-01  5.72D-01  8.57D-01  9.19D-01  1.03D+00
                    CP:  1.06D+00  1.22D+00  2.38D+00  2.21D+00
 E= -2905.10796329425     Delta-E=       -0.000160995722 Rises=F Damp=F
 DIIS: error= 3.72D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10796329425     IErMin=10 ErrMin= 3.72D-04
 ErrMax= 3.72D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-05 BMatP= 5.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.981D-03-0.798D-04 0.671D-02 0.520D-02 0.426D-01 0.806D-01
 Coeff-Com: -0.174D+00-0.948D+00-0.322D-01 0.202D+01
 Coeff:     -0.981D-03-0.798D-04 0.671D-02 0.520D-02 0.426D-01 0.806D-01
 Coeff:     -0.174D+00-0.948D+00-0.322D-01 0.202D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.81D-05 MaxDP=1.47D-02 DE=-1.61D-04 OVMax= 2.20D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.17D-05    CP:  9.84D-01  5.71D-01  8.54D-01  9.20D-01  1.06D+00
                    CP:  1.06D+00  1.19D+00  3.00D+00  3.00D+00  2.24D+00
 E= -2905.10813780986     Delta-E=       -0.000174515611 Rises=F Damp=F
 DIIS: error= 1.77D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10813780986     IErMin=11 ErrMin= 1.77D-04
 ErrMax= 1.77D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-05 BMatP= 2.94D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-03-0.264D-04-0.242D-02-0.380D-02 0.201D-01 0.144D+00
 Coeff-Com:  0.182D+00-0.423D+00-0.707D+00 0.614D+00 0.118D+01
 Coeff:     -0.308D-03-0.264D-04-0.242D-02-0.380D-02 0.201D-01 0.144D+00
 Coeff:      0.182D+00-0.423D+00-0.707D+00 0.614D+00 0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.42D-05 MaxDP=1.48D-02 DE=-1.75D-04 OVMax= 1.25D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.11D-05    CP:  9.83D-01  5.71D-01  8.52D-01  9.26D-01  1.08D+00
                    CP:  1.07D+00  1.12D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00
 E= -2905.10818769444     Delta-E=       -0.000049884576 Rises=F Damp=F
 DIIS: error= 6.84D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10818769444     IErMin=12 ErrMin= 6.84D-05
 ErrMax= 6.84D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.39D-06 BMatP= 1.42D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.230D-03-0.342D-04-0.449D-02-0.186D-02-0.132D-02 0.542D-01
 Coeff-Com:  0.155D+00 0.825D-01-0.300D+00-0.407D+00 0.396D+00 0.103D+01
 Coeff:      0.230D-03-0.342D-04-0.449D-02-0.186D-02-0.132D-02 0.542D-01
 Coeff:      0.155D+00 0.825D-01-0.300D+00-0.407D+00 0.396D+00 0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.33D-05 MaxDP=8.74D-03 DE=-4.99D-05 OVMax= 6.47D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.48D-06    CP:  9.82D-01  5.70D-01  8.49D-01  9.34D-01  1.09D+00
                    CP:  1.07D+00  1.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.28D+00  1.77D+00
 E= -2905.10819876685     Delta-E=       -0.000011072411 Rises=F Damp=F
 DIIS: error= 2.45D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10819876685     IErMin=13 ErrMin= 2.45D-05
 ErrMax= 2.45D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.33D-07 BMatP= 5.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.852D-04 0.438D-05-0.769D-03 0.575D-03-0.186D-02-0.590D-02
 Coeff-Com:  0.313D-02 0.391D-01 0.500D-01-0.133D+00-0.148D+00 0.251D+00
 Coeff-Com:  0.946D+00
 Coeff:      0.852D-04 0.438D-05-0.769D-03 0.575D-03-0.186D-02-0.590D-02
 Coeff:      0.313D-02 0.391D-01 0.500D-01-0.133D+00-0.148D+00 0.251D+00
 Coeff:      0.946D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.66D-05 MaxDP=3.47D-03 DE=-1.11D-05 OVMax= 1.96D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.68D-06    CP:  9.81D-01  5.70D-01  8.48D-01  9.37D-01  1.09D+00
                    CP:  1.07D+00  1.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  2.06D+00  1.20D+00
 E= -2905.10819989886     Delta-E=       -0.000001132012 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10819989886     IErMin=14 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.81D-07 BMatP= 8.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-04 0.222D-04 0.675D-03 0.566D-03-0.323D-03-0.137D-01
 Coeff-Com: -0.346D-01-0.149D-01 0.885D-01 0.529D-01-0.160D+00-0.131D+00
 Coeff-Com:  0.501D+00 0.711D+00
 Coeff:     -0.190D-04 0.222D-04 0.675D-03 0.566D-03-0.323D-03-0.137D-01
 Coeff:     -0.346D-01-0.149D-01 0.885D-01 0.529D-01-0.160D+00-0.131D+00
 Coeff:      0.501D+00 0.711D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.23D-06 MaxDP=1.13D-03 DE=-1.13D-06 OVMax= 5.46D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  9.81D-01  5.70D-01  8.48D-01  9.38D-01  1.10D+00
                    CP:  1.07D+00  1.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.47D+00  2.15D+00  1.26D+00  1.16D+00
 E= -2905.10820007811     Delta-E=       -0.000000179254 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10820007811     IErMin=15 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.15D-08 BMatP= 2.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-04 0.580D-05 0.285D-03-0.848D-05 0.304D-03-0.187D-02
 Coeff-Com: -0.857D-02-0.112D-01 0.123D-01 0.369D-01-0.158D-01-0.744D-01
 Coeff-Com: -0.298D-01 0.173D+00 0.919D+00
 Coeff:     -0.175D-04 0.580D-05 0.285D-03-0.848D-05 0.304D-03-0.187D-02
 Coeff:     -0.857D-02-0.112D-01 0.123D-01 0.369D-01-0.158D-01-0.744D-01
 Coeff:     -0.298D-01 0.173D+00 0.919D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=3.02D-04 DE=-1.79D-07 OVMax= 1.34D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.30D-07    CP:  9.81D-01  5.70D-01  8.48D-01  9.39D-01  1.10D+00
                    CP:  1.07D+00  9.95D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.47D+00  2.17D+00  1.29D+00  1.37D+00  1.21D+00
 E= -2905.10820013145     Delta-E=       -0.000000053333 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10820013145     IErMin=16 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-08 BMatP= 4.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-05-0.562D-05-0.116D-03-0.658D-04 0.283D-03 0.283D-02
 Coeff-Com:  0.606D-02 0.143D-02-0.159D-01-0.611D-02 0.307D-01 0.186D-01
 Coeff-Com: -0.131D+00-0.145D+00 0.156D+00 0.108D+01
 Coeff:      0.205D-05-0.562D-05-0.116D-03-0.658D-04 0.283D-03 0.283D-02
 Coeff:      0.606D-02 0.143D-02-0.159D-01-0.611D-02 0.307D-01 0.186D-01
 Coeff:     -0.131D+00-0.145D+00 0.156D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=2.43D-04 DE=-5.33D-08 OVMax= 1.14D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.07D-07    CP:  9.81D-01  5.70D-01  8.48D-01  9.39D-01  1.10D+00
                    CP:  1.07D+00  9.93D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  2.19D+00  1.31D+00  1.47D+00  1.45D+00
                    CP:  1.49D+00
 E= -2905.10820017479     Delta-E=       -0.000000043343 Rises=F Damp=F
 DIIS: error= 8.77D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10820017479     IErMin=17 ErrMin= 8.77D-06
 ErrMax= 8.77D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-08 BMatP= 2.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.954D-05-0.253D-05-0.160D-03 0.121D-04-0.212D-03 0.709D-03
 Coeff-Com:  0.450D-02 0.676D-02-0.506D-02-0.219D-01 0.609D-02 0.422D-01
 Coeff-Com:  0.223D-01-0.811D-01-0.511D+00-0.456D-01 0.158D+01
 Coeff:      0.954D-05-0.253D-05-0.160D-03 0.121D-04-0.212D-03 0.709D-03
 Coeff:      0.450D-02 0.676D-02-0.506D-02-0.219D-01 0.609D-02 0.422D-01
 Coeff:      0.223D-01-0.811D-01-0.511D+00-0.456D-01 0.158D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.88D-07 MaxDP=1.48D-04 DE=-4.33D-08 OVMax= 1.63D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.91D-07    CP:  9.81D-01  5.70D-01  8.48D-01  9.39D-01  1.10D+00
                    CP:  1.07D+00  9.91D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  2.19D+00  1.31D+00  1.57D+00  1.60D+00
                    CP:  2.18D+00  2.29D+00
 E= -2905.10820022531     Delta-E=       -0.000000050524 Rises=F Damp=F
 DIIS: error= 6.78D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10820022531     IErMin=18 ErrMin= 6.78D-06
 ErrMax= 6.78D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-08 BMatP= 1.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.230D-05 0.555D-05 0.984D-04-0.135D-04-0.649D-03-0.348D-02
 Coeff-Com: -0.519D-02 0.273D-02 0.158D-01-0.378D-02-0.310D-01-0.500D-02
 Coeff-Com:  0.168D+00 0.153D+00-0.371D+00-0.128D+01 0.561D+00 0.180D+01
 Coeff:      0.230D-05 0.555D-05 0.984D-04-0.135D-04-0.649D-03-0.348D-02
 Coeff:     -0.519D-02 0.273D-02 0.158D-01-0.378D-02-0.310D-01-0.500D-02
 Coeff:      0.168D+00 0.153D+00-0.371D+00-0.128D+01 0.561D+00 0.180D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=1.25D-04 DE=-5.05D-08 OVMax= 2.71D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.82D-07    CP:  9.81D-01  5.70D-01  8.48D-01  9.39D-01  1.10D+00
                    CP:  1.07D+00  9.90D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  2.19D+00  1.32D+00  1.61D+00  1.70D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00
 E= -2905.10820027971     Delta-E=       -0.000000054396 Rises=F Damp=F
 DIIS: error= 3.32D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10820027971     IErMin=19 ErrMin= 3.32D-06
 ErrMax= 3.32D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.11D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.520D-05 0.241D-05 0.140D-03 0.325D-04-0.138D-03-0.218D-02
 Coeff-Com: -0.488D-02-0.287D-03 0.106D-01 0.638D-02-0.166D-01-0.202D-01
 Coeff-Com:  0.510D-01 0.847D-01 0.716D-01-0.393D+00-0.466D+00 0.534D+00
 Coeff-Com:  0.114D+01
 Coeff:     -0.520D-05 0.241D-05 0.140D-03 0.325D-04-0.138D-03-0.218D-02
 Coeff:     -0.488D-02-0.287D-03 0.106D-01 0.638D-02-0.166D-01-0.202D-01
 Coeff:      0.510D-01 0.847D-01 0.716D-01-0.393D+00-0.466D+00 0.534D+00
 Coeff:      0.114D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.65D-07 MaxDP=6.68D-05 DE=-5.44D-08 OVMax= 1.54D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.34D-07    CP:  9.81D-01  5.70D-01  8.48D-01  9.39D-01  1.10D+00
                    CP:  1.07D+00  9.89D-01  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  2.20D+00  1.33D+00  1.63D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.79D+00
 E= -2905.10820029355     Delta-E=       -0.000000013834 Rises=F Damp=F
 DIIS: error= 1.32D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10820029355     IErMin=20 ErrMin= 1.32D-06
 ErrMax= 1.32D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.84D-10 BMatP= 3.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.374D-05-0.151D-05 0.177D-04 0.338D-04 0.246D-03 0.566D-03
 Coeff-Com:  0.398D-05-0.151D-02-0.199D-02 0.448D-02 0.490D-02-0.468D-02
 Coeff-Com: -0.433D-01-0.283D-01 0.149D+00 0.331D+00-0.353D+00-0.485D+00
 Coeff-Com:  0.381D+00 0.105D+01
 Coeff:     -0.374D-05-0.151D-05 0.177D-04 0.338D-04 0.246D-03 0.566D-03
 Coeff:      0.398D-05-0.151D-02-0.199D-02 0.448D-02 0.490D-02-0.468D-02
 Coeff:     -0.433D-01-0.283D-01 0.149D+00 0.331D+00-0.353D+00-0.485D+00
 Coeff:      0.381D+00 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.24D-07 MaxDP=3.07D-05 DE=-1.38D-08 OVMax= 7.21D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10820029570     Delta-E=       -0.000000002151 Rises=F Damp=F
 DIIS: error= 4.51D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10820029570     IErMin=20 ErrMin= 4.51D-07
 ErrMax= 4.51D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.24D-11 BMatP= 6.84D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.533D-06-0.173D-04-0.625D-05 0.199D-04 0.282D-03 0.530D-03
 Coeff-Com: -0.277D-03-0.132D-02-0.242D-03 0.168D-02 0.222D-02-0.261D-02
 Coeff-Com: -0.503D-02-0.779D-02 0.181D-01 0.302D-01-0.192D-01-0.978D-01
 Coeff-Com:  0.880D-03 0.108D+01
 Coeff:      0.533D-06-0.173D-04-0.625D-05 0.199D-04 0.282D-03 0.530D-03
 Coeff:     -0.277D-03-0.132D-02-0.242D-03 0.168D-02 0.222D-02-0.261D-02
 Coeff:     -0.503D-02-0.779D-02 0.181D-01 0.302D-01-0.192D-01-0.978D-01
 Coeff:      0.880D-03 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.69D-08 MaxDP=1.82D-05 DE=-2.15D-09 OVMax= 8.29D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.88D-08    CP:  1.00D+00
 E= -2905.10820029591     Delta-E=       -0.000000000210 Rises=F Damp=F
 DIIS: error= 4.17D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10820029591     IErMin=20 ErrMin= 4.17D-07
 ErrMax= 4.17D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.50D-11 BMatP= 8.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-05-0.584D-05-0.148D-04 0.284D-04 0.136D-03-0.163D-04
 Coeff-Com: -0.116D-03-0.360D-03-0.901D-04 0.611D-03 0.399D-02 0.235D-02
 Coeff-Com: -0.178D-01-0.364D-01 0.520D-01 0.579D-01-0.738D-01-0.157D+00
 Coeff-Com:  0.161D+00 0.101D+01
 Coeff:     -0.378D-05-0.584D-05-0.148D-04 0.284D-04 0.136D-03-0.163D-04
 Coeff:     -0.116D-03-0.360D-03-0.901D-04 0.611D-03 0.399D-02 0.235D-02
 Coeff:     -0.178D-01-0.364D-01 0.520D-01 0.579D-01-0.738D-01-0.157D+00
 Coeff:      0.161D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.96D-08 MaxDP=7.33D-06 DE=-2.10D-10 OVMax= 4.77D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.25D-08    CP:  1.00D+00  1.26D+00
 E= -2905.10820029594     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 3.71D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10820029594     IErMin=20 ErrMin= 3.71D-07
 ErrMax= 3.71D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.27D-11 BMatP= 3.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-05-0.176D-04-0.593D-04-0.351D-05 0.270D-03 0.199D-03
 Coeff-Com: -0.464D-03-0.239D-03 0.108D-03 0.679D-03-0.895D-04-0.459D-02
 Coeff-Com: -0.721D-02 0.122D-01 0.122D-01 0.210D-02-0.417D-01-0.316D+00
 Coeff-Com:  0.253D+00 0.109D+01
 Coeff:     -0.104D-05-0.176D-04-0.593D-04-0.351D-05 0.270D-03 0.199D-03
 Coeff:     -0.464D-03-0.239D-03 0.108D-03 0.679D-03-0.895D-04-0.459D-02
 Coeff:     -0.721D-02 0.122D-01 0.122D-01 0.210D-02-0.417D-01-0.316D+00
 Coeff:      0.253D+00 0.109D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.71D-08 MaxDP=4.26D-06 DE=-3.09D-11 OVMax= 4.66D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  1.39D+00  1.77D+00
 E= -2905.10820029591     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 3.19D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10820029594     IErMin=20 ErrMin= 3.19D-07
 ErrMax= 3.19D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-11 BMatP= 2.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-04 0.473D-04-0.245D-05-0.165D-03-0.231D-03 0.472D-03
 Coeff-Com:  0.361D-03-0.292D-03-0.292D-02-0.143D-02 0.135D-01 0.244D-01
 Coeff-Com: -0.413D-01-0.366D-01 0.523D-01 0.114D+00-0.670D-01-0.748D+00
 Coeff-Com: -0.193D+00 0.189D+01
 Coeff:      0.155D-04 0.473D-04-0.245D-05-0.165D-03-0.231D-03 0.472D-03
 Coeff:      0.361D-03-0.292D-03-0.292D-02-0.143D-02 0.135D-01 0.244D-01
 Coeff:     -0.413D-01-0.366D-01 0.523D-01 0.114D+00-0.670D-01-0.748D+00
 Coeff:     -0.193D+00 0.189D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.42D-08 MaxDP=4.78D-06 DE= 2.82D-11 OVMax= 8.06D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.08D-08    CP:  1.00D+00  1.59D+00  2.60D+00  1.70D+00
 E= -2905.10820029596     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 2.24D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10820029596     IErMin=20 ErrMin= 2.24D-07
 ErrMax= 2.24D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.50D-12 BMatP= 1.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.736D-05-0.973D-05-0.912D-04-0.100D-05 0.136D-03-0.518D-04
 Coeff-Com: -0.484D-04 0.889D-03 0.111D-02-0.122D-02-0.640D-02 0.307D-02
 Coeff-Com:  0.686D-02-0.120D-01-0.317D-02 0.203D+00-0.635D-02-0.742D+00
 Coeff-Com: -0.287D+00 0.184D+01
 Coeff:      0.736D-05-0.973D-05-0.912D-04-0.100D-05 0.136D-03-0.518D-04
 Coeff:     -0.484D-04 0.889D-03 0.111D-02-0.122D-02-0.640D-02 0.307D-02
 Coeff:      0.686D-02-0.120D-01-0.317D-02 0.203D+00-0.635D-02-0.742D+00
 Coeff:     -0.287D+00 0.184D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.51D-08 MaxDP=4.36D-06 DE=-4.64D-11 OVMax= 9.02D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  1.00D+00  1.70D+00  3.00D+00  2.42D+00  2.15D+00
 E= -2905.10820029608     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10820029608     IErMin=20 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.39D-12 BMatP= 7.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-04 0.461D-06 0.812D-05-0.941D-04 0.617D-05 0.138D-03
 Coeff-Com:  0.855D-03 0.339D-03-0.497D-02-0.656D-02 0.189D-01 0.822D-02
 Coeff-Com: -0.313D-01-0.405D-01 0.163D+00 0.298D+00-0.280D+00-0.985D+00
 Coeff-Com:  0.742D+00 0.112D+01
 Coeff:      0.164D-04 0.461D-06 0.812D-05-0.941D-04 0.617D-05 0.138D-03
 Coeff:      0.855D-03 0.339D-03-0.497D-02-0.656D-02 0.189D-01 0.822D-02
 Coeff:     -0.313D-01-0.405D-01 0.163D+00 0.298D+00-0.280D+00-0.985D+00
 Coeff:      0.742D+00 0.112D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.79D-08 MaxDP=5.17D-06 DE=-1.26D-10 OVMax= 6.09D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.74D-09    CP:  1.00D+00  1.77D+00  3.00D+00  2.61D+00  3.00D+00
                    CP:  1.72D+00
 E= -2905.10820029604     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 4.72D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10820029608     IErMin=20 ErrMin= 4.72D-08
 ErrMax= 4.72D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.14D-13 BMatP= 3.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-04 0.356D-04-0.101D-03-0.294D-04 0.106D-03 0.232D-03
 Coeff-Com: -0.218D-03-0.251D-02-0.185D-02 0.799D-02 0.320D-02-0.945D-02
 Coeff-Com: -0.175D-01-0.348D-02 0.118D+00 0.125D+00-0.268D+00-0.282D+00
 Coeff-Com:  0.324D+00 0.101D+01
 Coeff:      0.283D-04 0.356D-04-0.101D-03-0.294D-04 0.106D-03 0.232D-03
 Coeff:     -0.218D-03-0.251D-02-0.185D-02 0.799D-02 0.320D-02-0.945D-02
 Coeff:     -0.175D-01-0.348D-02 0.118D+00 0.125D+00-0.268D+00-0.282D+00
 Coeff:      0.324D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.19D-08 MaxDP=2.96D-06 DE= 3.91D-11 OVMax= 2.38D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.84D-09    CP:  1.00D+00  1.76D+00  3.00D+00  2.70D+00  3.00D+00
                    CP:  2.07D+00  1.89D+00
 E= -2905.10820029596     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 1.95D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10820029608     IErMin=20 ErrMin= 1.95D-08
 ErrMax= 1.95D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.54D-13 BMatP= 9.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.898D-05 0.429D-05-0.295D-04-0.236D-04-0.645D-04-0.848D-04
 Coeff-Com:  0.214D-03 0.409D-03-0.139D-02 0.897D-04 0.395D-02 0.157D-02
 Coeff-Com: -0.493D-01-0.180D-01 0.149D+00 0.134D+00-0.381D+00-0.116D+00
 Coeff-Com:  0.498D+00 0.778D+00
 Coeff:      0.898D-05 0.429D-05-0.295D-04-0.236D-04-0.645D-04-0.848D-04
 Coeff:      0.214D-03 0.409D-03-0.139D-02 0.897D-04 0.395D-02 0.157D-02
 Coeff:     -0.493D-01-0.180D-01 0.149D+00 0.134D+00-0.381D+00-0.116D+00
 Coeff:      0.498D+00 0.778D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.96D-09 MaxDP=1.64D-06 DE= 7.82D-11 OVMax= 8.50D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.79D-09    CP:  1.00D+00  1.73D+00  3.00D+00  2.75D+00  3.00D+00
                    CP:  2.24D+00  2.27D+00  1.39D+00
 E= -2905.10820029613     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 1.38D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10820029613     IErMin=20 ErrMin= 1.38D-08
 ErrMax= 1.38D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-13 BMatP= 4.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.258D-04-0.349D-05-0.672D-04-0.272D-03-0.316D-04 0.182D-02
 Coeff-Com:  0.179D-02-0.611D-02-0.210D-02 0.893D-02 0.113D-01-0.384D-01
 Coeff-Com: -0.665D-01 0.443D-01 0.210D+00-0.115D+00-0.218D+00-0.128D+00
 Coeff-Com:  0.376D+00 0.920D+00
 Coeff:      0.258D-04-0.349D-05-0.672D-04-0.272D-03-0.316D-04 0.182D-02
 Coeff:      0.179D-02-0.611D-02-0.210D-02 0.893D-02 0.113D-01-0.384D-01
 Coeff:     -0.665D-01 0.443D-01 0.210D+00-0.115D+00-0.218D+00-0.128D+00
 Coeff:      0.376D+00 0.920D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.81D-09 MaxDP=1.29D-06 DE=-1.63D-10 OVMax= 5.04D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.57D-09    CP:  1.00D+00  1.70D+00  3.00D+00  2.77D+00  3.00D+00
                    CP:  2.38D+00  2.56D+00  1.66D+00  1.52D+00
 E= -2905.10820029614     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10820029614     IErMin=20 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.74D-14 BMatP= 1.60D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.412D-05 0.108D-04-0.565D-05 0.129D-04 0.204D-03 0.354D-03
 Coeff-Com: -0.656D-03-0.679D-03 0.689D-03 0.142D-02 0.268D-02-0.166D-02
 Coeff-Com: -0.212D-01-0.763D-02 0.758D-01-0.136D-01-0.161D+00-0.125D+00
 Coeff-Com:  0.195D+00 0.106D+01
 Coeff:      0.412D-05 0.108D-04-0.565D-05 0.129D-04 0.204D-03 0.354D-03
 Coeff:     -0.656D-03-0.679D-03 0.689D-03 0.142D-02 0.268D-02-0.166D-02
 Coeff:     -0.212D-01-0.763D-02 0.758D-01-0.136D-01-0.161D+00-0.125D+00
 Coeff:      0.195D+00 0.106D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.42D-09 MaxDP=5.90D-07 DE=-1.73D-11 OVMax= 2.31D-07

 Error on total polarization charges =  0.01698
 SCF Done:  E(UBHandHLYP) =  -2905.10820030     A.U. after   30 cycles
            NFock= 30  Conv=0.24D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900718727285D+03 PE=-1.117254606001D+04 EE= 3.217526535796D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Sun Jul 25 02:53:47 2021, MaxMem=  4294967296 cpu:     15860.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10122326D+03


 **** Warning!!: The largest beta MO coefficient is  0.10202326D+03

 Leave Link  801 at Sun Jul 25 02:53:47 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 02:53:55 2021, MaxMem=  4294967296 cpu:        73.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 02:53:55 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 03:21:27 2021, MaxMem=  4294967296 cpu:     14667.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.77D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.65D+01 5.39D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.98D-01 1.56D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.04D-03 1.06D-02.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.17D-05 8.10D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.95D-07 5.29D-05.
    103 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.95D-09 5.64D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 6.77D-11 5.12D-07.
      4 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 6.12D-13 4.20D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.10D-14 4.60D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 2.06D-15 2.66D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 6.46D-15 4.87D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.31D-15 1.70D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 5.13D-14 1.06D-08.
      1 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 7.01D-16 1.20D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   878 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.98 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 05:32:33 2021, MaxMem=  4294967296 cpu:     80047.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Sun Jul 25 05:33:19 2021, MaxMem=  4294967296 cpu:       450.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 05:33:19 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 05:48:27 2021, MaxMem=  4294967296 cpu:      9306.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.58282395D-01-3.18310228D+00 5.33672757D-02
 Polarizability= 2.41552447D+02-8.85092021D-01 2.09483654D+02
                -2.61346989D+00-2.07793193D+00 1.99898848D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000022914    0.000113614    0.000154881
      2        6          -0.000002804   -0.000119473   -0.000027517
      3        6          -0.000052630   -0.000011745    0.000027672
      4        1           0.000000937   -0.000039791    0.000054318
      5        1          -0.000015831   -0.000040794   -0.000004283
      6        1           0.000011799   -0.000077604    0.000018654
      7        6          -0.000201658    0.000049998   -0.000195188
      8        1           0.000387302    0.000379611   -0.000117797
      9        1           0.000012478   -0.000104759    0.000022651
     10        1           0.000010590   -0.000003433   -0.000021997
     11        6          -0.000438864   -0.000730660   -0.000369782
     12        8           0.000573825   -0.000324637   -0.000069790
     13        7          -0.000038654   -0.000806083    0.000829545
     14        1          -0.000615487   -0.000057501   -0.000397377
     15        1          -0.000195210   -0.000160631    0.000035493
     16       29           0.000529473   -0.002565470   -0.001586129
     17        1           0.000088507    0.000011499    0.000007560
     18        1          -0.000044475   -0.000077947   -0.000049291
     19        1           0.000191695    0.000160394    0.000141552
     20        6          -0.000021474   -0.000236695   -0.000257025
     21        6          -0.000187939    0.000022550   -0.000183830
     22        1          -0.000124508    0.000356485    0.000044827
     23        6           0.000001157   -0.000136683   -0.000189773
     24        1           0.000203998   -0.000016552    0.000058719
     25        8          -0.000040674    0.000284126    0.000392124
     26        6           0.000134053   -0.000315597   -0.000419359
     27        1          -0.000022587    0.000039270   -0.000039277
     28        7           0.000531174    0.000016476    0.000885491
     29        6           0.000004427    0.000343801    0.000120495
     30        8          -0.001609449    0.001378103   -0.000670188
     31        1          -0.000009035    0.000005605    0.000086001
     32        1           0.000029835    0.000003782   -0.000015957
     33       17           0.000261819    0.002082217    0.001646131
     34        1           0.000080691    0.000067559    0.000087260
     35        1           0.000151346    0.000366593   -0.000110447
     36        8           0.000208472   -0.000095126    0.000196059
     37        1           0.000102337    0.000082902    0.000166838
     38        1          -0.000094798   -0.000062075    0.000012787
     39        1           0.000065092    0.000320895   -0.000007665
     40        1           0.000112155   -0.000102226   -0.000256385
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002565470 RMS     0.000482706
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 05:48:28 2021, MaxMem=  4294967296 cpu:         8.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006057484 RMS     0.000842618
 Search for a local minimum.
 Step number   6 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .84262D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.48D-03 DEPred=-9.04D-04 R= 1.64D+00
 TightC=F SS=  1.41D+00  RLast= 1.93D+00 DXNew= 7.1352D-01 5.7963D+00
 Trust test= 1.64D+00 RLast= 1.93D+00 DXMaxT set to 7.14D-01
 ITU=  1  1  1  0 -1  0
     Eigenvalues ---   -0.00060  -0.00010   0.00051   0.00146   0.00168
     Eigenvalues ---    0.00222   0.00273   0.00304   0.00563   0.00597
     Eigenvalues ---    0.00757   0.00856   0.01633   0.01940   0.01992
     Eigenvalues ---    0.02000   0.03573   0.03596   0.03657   0.03730
     Eigenvalues ---    0.03888   0.03912   0.04316   0.04434   0.04524
     Eigenvalues ---    0.04554   0.04640   0.04707   0.04755   0.04770
     Eigenvalues ---    0.04847   0.04862   0.04889   0.04904   0.04968
     Eigenvalues ---    0.05013   0.05020   0.05098   0.05265   0.05805
     Eigenvalues ---    0.05945   0.06187   0.06252   0.07719   0.08434
     Eigenvalues ---    0.08663   0.08880   0.09246   0.10250   0.11023
     Eigenvalues ---    0.12540   0.12608   0.12817   0.12967   0.13455
     Eigenvalues ---    0.13591   0.14073   0.14111   0.15192   0.15222
     Eigenvalues ---    0.15482   0.15561   0.16062   0.16147   0.17228
     Eigenvalues ---    0.17808   0.18924   0.19118   0.19486   0.19873
     Eigenvalues ---    0.20638   0.20962   0.25397   0.25661   0.26422
     Eigenvalues ---    0.27114   0.27172   0.27997   0.30538   0.30560
     Eigenvalues ---    0.31517   0.31807   0.33974   0.34334   0.34894
     Eigenvalues ---    0.34911   0.35003   0.35051   0.35190   0.35227
     Eigenvalues ---    0.35278   0.35394   0.35457   0.35662   0.35736
     Eigenvalues ---    0.36109   0.36124   0.36179   0.36250   0.36656
     Eigenvalues ---    0.38941   0.39651   0.46790   0.46959   0.47535
     Eigenvalues ---    0.47860   0.48694   0.50680   0.54936   0.55154
     Eigenvalues ---    0.76735   0.86526   0.87437   1.00636
 Eigenvalue     1 is  -5.99D-04 should be greater than     0.000000 Eigenvector:
                          D57       D59       D58       D46       D45
   1                    0.41930   0.40414   0.40295  -0.39350  -0.39148
                          D47       D10       D14       D11       D15
   1                   -0.38672   0.06795   0.06557   0.06236   0.05998
 Eigenvalue     2 is  -9.53D-05 should be greater than     0.000000 Eigenvector:
                          D18       D17       D24       D23       D16
   1                   -0.25261  -0.25152  -0.24479  -0.24370  -0.23839
                          D22       D21       D20       D19       D10
   1                   -0.23057  -0.21564  -0.21455  -0.20143   0.18120
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.44334374D-03 EMin=-5.99306204D-04
 Quintic linear search produced a step of  0.22820.
 Iteration  1 RMS(Cart)=  0.17629210 RMS(Int)=  0.04011145
 Iteration  2 RMS(Cart)=  0.08691784 RMS(Int)=  0.00681087
 Iteration  3 RMS(Cart)=  0.01366285 RMS(Int)=  0.00060109
 Iteration  4 RMS(Cart)=  0.00019434 RMS(Int)=  0.00058967
 Iteration  5 RMS(Cart)=  0.00000082 RMS(Int)=  0.00058967
 ITry= 1 IFail=0 DXMaxC= 1.13D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91378  -0.00025  -0.00022   0.00655   0.00633   2.92011
    R2        2.86352  -0.00018   0.00092  -0.00029   0.00063   2.86415
    R3        2.78595  -0.00075  -0.00011   0.00009  -0.00002   2.78594
    R4        2.05419   0.00020  -0.00012  -0.00183  -0.00195   2.05224
    R5        2.88289  -0.00006   0.00055  -0.00210  -0.00154   2.88134
    R6        2.88291  -0.00002  -0.00011   0.00216   0.00206   2.88497
    R7        2.05605   0.00005   0.00009   0.00006   0.00015   2.05620
    R8        2.05246   0.00001   0.00007  -0.00001   0.00006   2.05252
    R9        2.05072   0.00004  -0.00004   0.00044   0.00039   2.05112
   R10        2.04666  -0.00005  -0.00017   0.00036   0.00019   2.04684
   R11        2.05317   0.00006  -0.00019   0.00065   0.00046   2.05363
   R12        2.05289  -0.00005   0.00013  -0.00006   0.00007   2.05297
   R13        2.05009  -0.00001   0.00011  -0.00034  -0.00023   2.04987
   R14        2.28663   0.00055  -0.00121  -0.00737  -0.00858   2.27805
   R15        2.46334  -0.00046   0.00146   0.00902   0.01048   2.47382
   R16        1.90624  -0.00028   0.00027  -0.00108  -0.00081   1.90544
   R17        1.90902   0.00014  -0.00026   0.00014  -0.00013   1.90889
   R18        3.80211   0.00067   0.00092   0.01757   0.01855   3.82066
   R19        3.81521  -0.00002   0.00163   0.03391   0.03549   3.85070
   R20        4.32294   0.00261  -0.02473   0.00296  -0.02177   4.30118
   R21        2.05098   0.00005  -0.00005   0.00051   0.00046   2.05144
   R22        2.05245  -0.00008   0.00004  -0.00036  -0.00032   2.05213
   R23        2.05337  -0.00005  -0.00007  -0.00021  -0.00027   2.05310
   R24        2.88054  -0.00006  -0.00007  -0.00071  -0.00078   2.87976
   R25        2.04993   0.00000   0.00003   0.00002   0.00006   2.04999
   R26        2.88275   0.00002  -0.00044   0.00193   0.00149   2.88424
   R27        2.90282   0.00042  -0.00047   0.00308   0.00261   2.90543
   R28        2.05415   0.00031  -0.00028   0.00122   0.00094   2.05509
   R29        2.05211  -0.00008   0.00000   0.00014   0.00014   2.05225
   R30        2.04969   0.00003   0.00002  -0.00028  -0.00026   2.04943
   R31        2.45712  -0.00025   0.00021  -0.01116  -0.01096   2.44616
   R32        1.81581   0.00002  -0.00018   0.00093   0.00075   1.81656
   R33        2.78396  -0.00244  -0.00014  -0.00245  -0.00259   2.78137
   R34        2.85681  -0.00106  -0.00029  -0.00445  -0.00474   2.85207
   R35        2.05539  -0.00004   0.00015  -0.00072  -0.00057   2.05482
   R36        1.90378   0.00030  -0.00028  -0.00038  -0.00066   1.90312
   R37        1.90878   0.00022   0.00016   0.00026   0.00042   1.90919
   R38        2.29177   0.00135  -0.00012   0.00976   0.00964   2.30141
   R39        1.81577  -0.00006  -0.00013  -0.00109  -0.00122   1.81455
    A1        2.03619   0.00010   0.00259  -0.02723  -0.02459   2.01160
    A2        1.96964   0.00012   0.00114  -0.01779  -0.01668   1.95296
    A3        1.88711   0.00017  -0.00261   0.01566   0.01320   1.90031
    A4        1.86997  -0.00066   0.00081   0.01667   0.01705   1.88702
    A5        1.82501   0.00024  -0.00114   0.01075   0.00959   1.83461
    A6        1.86348   0.00006  -0.00126   0.00659   0.00526   1.86874
    A7        1.96876   0.00068  -0.00023   0.00681   0.00655   1.97531
    A8        1.97610  -0.00079   0.00163  -0.00993  -0.00829   1.96780
    A9        1.81204  -0.00006   0.00010   0.00185   0.00193   1.81397
   A10        1.94753   0.00006  -0.00016  -0.00282  -0.00297   1.94456
   A11        1.86530  -0.00022  -0.00072   0.00280   0.00207   1.86737
   A12        1.88338   0.00034  -0.00079   0.00232   0.00154   1.88492
   A13        1.94232  -0.00004   0.00051  -0.00145  -0.00094   1.94138
   A14        1.90685  -0.00002  -0.00029   0.00112   0.00083   1.90768
   A15        1.95410  -0.00002   0.00038  -0.00189  -0.00151   1.95259
   A16        1.88159   0.00001  -0.00024   0.00141   0.00117   1.88275
   A17        1.89049   0.00007  -0.00055   0.00102   0.00047   1.89096
   A18        1.88627   0.00001   0.00016  -0.00006   0.00010   1.88637
   A19        1.97104  -0.00031   0.00003   0.00236   0.00238   1.97342
   A20        1.94476   0.00010   0.00061  -0.00353  -0.00293   1.94183
   A21        1.91121   0.00014  -0.00083   0.00399   0.00315   1.91436
   A22        1.89038  -0.00007   0.00126  -0.00656  -0.00531   1.88508
   A23        1.86451   0.00023  -0.00090   0.00475   0.00383   1.86834
   A24        1.87799  -0.00006  -0.00022  -0.00086  -0.00108   1.87691
   A25        2.13583  -0.00033   0.00050   0.01751   0.01801   2.15384
   A26        2.00536   0.00028  -0.00057  -0.01873  -0.01931   1.98605
   A27        2.14123   0.00005   0.00008   0.00144   0.00152   2.14274
   A28        1.91195   0.00043   0.00048  -0.01124  -0.01186   1.90009
   A29        1.92600   0.00017   0.00172  -0.00690  -0.00500   1.92100
   A30        1.98104  -0.00191   0.00466   0.02219   0.02639   2.00742
   A31        1.85659  -0.00030   0.00157  -0.00740  -0.00536   1.85123
   A32        1.90491   0.00092  -0.00453   0.02998   0.02546   1.93037
   A33        1.87897   0.00080  -0.00415  -0.02823  -0.03192   1.84704
   A34        1.66634   0.00174  -0.00800   0.01043   0.00241   1.66875
   A35        1.70277  -0.00065   0.00103   0.01174   0.01275   1.71551
   A36        1.88985  -0.00013   0.00023  -0.00300  -0.00276   1.88709
   A37        1.94691  -0.00019   0.00062  -0.00389  -0.00327   1.94364
   A38        1.88445   0.00004  -0.00003   0.00028   0.00025   1.88470
   A39        1.94972   0.00041  -0.00080   0.00646   0.00566   1.95539
   A40        1.87415  -0.00014   0.00019   0.00070   0.00088   1.87503
   A41        1.91613   0.00000  -0.00020  -0.00059  -0.00079   1.91533
   A42        1.88568  -0.00012   0.00048  -0.00394  -0.00347   1.88222
   A43        1.88661   0.00013   0.00015  -0.00064  -0.00049   1.88613
   A44        1.83897   0.00000  -0.00033   0.00078   0.00045   1.83942
   A45        1.94802  -0.00020  -0.00024   0.00486   0.00462   1.95264
   A46        1.92981   0.00020   0.00042   0.00162   0.00203   1.93184
   A47        1.96909  -0.00001  -0.00044  -0.00311  -0.00356   1.96553
   A48        1.96029  -0.00030  -0.00042   0.00043   0.00001   1.96030
   A49        1.95893  -0.00003   0.00016  -0.00042  -0.00026   1.95867
   A50        1.91264   0.00004   0.00041  -0.00098  -0.00056   1.91208
   A51        1.88642   0.00023  -0.00016   0.00128   0.00112   1.88754
   A52        1.86423   0.00009   0.00001   0.00073   0.00074   1.86497
   A53        1.87709  -0.00001   0.00001  -0.00104  -0.00103   1.87607
   A54        1.92921  -0.00002  -0.00025   0.00669   0.00644   1.93565
   A55        2.00948   0.00204   0.00118   0.00476   0.00576   2.01524
   A56        1.98844   0.00243  -0.00022  -0.01086  -0.01111   1.97734
   A57        1.88642  -0.00091  -0.00086   0.00607   0.00518   1.89160
   A58        1.87647  -0.00477   0.00071  -0.01456  -0.01387   1.86260
   A59        1.87032   0.00050  -0.00040   0.00791   0.00749   1.87781
   A60        1.81988   0.00057  -0.00061   0.00858   0.00803   1.82791
   A61        1.97580  -0.00606   0.00540  -0.02275  -0.01688   1.95892
   A62        1.89965   0.00192  -0.00466   0.03679   0.03146   1.93111
   A63        1.86790   0.00183  -0.00445  -0.02477  -0.02998   1.83793
   A64        1.92256   0.00256  -0.00102   0.02317   0.02481   1.94738
   A65        1.93304   0.00112   0.00335  -0.00920  -0.00887   1.92417
   A66        1.86050  -0.00113   0.00103  -0.00269  -0.00193   1.85857
   A67        2.00359   0.00110  -0.00014   0.01048   0.01033   2.01392
   A68        2.14431   0.00125   0.00010  -0.00264  -0.00255   2.14175
   A69        2.13455  -0.00235   0.00005  -0.00753  -0.00750   2.12705
   A70        1.92372  -0.00026  -0.00091  -0.00632  -0.00723   1.91649
   A71        3.36911   0.00108  -0.00697   0.02217   0.01515   3.38426
   A72        3.17531  -0.00066   0.00788   0.01941   0.02983   3.20514
    D1       -1.31470  -0.00057   0.01377  -0.06372  -0.04977  -1.36447
    D2        0.91801  -0.00057   0.01475  -0.07032  -0.05541   0.86260
    D3        2.95575  -0.00059   0.01467  -0.07131  -0.05648   2.89927
    D4        2.79175   0.00017   0.00945  -0.04775  -0.03845   2.75330
    D5       -1.25873   0.00017   0.01044  -0.05435  -0.04409  -1.30282
    D6        0.77902   0.00015   0.01035  -0.05534  -0.04516   0.73386
    D7        0.73463  -0.00008   0.01204  -0.05553  -0.04349   0.69114
    D8        2.96733  -0.00008   0.01302  -0.06213  -0.04912   2.91822
    D9       -1.27811  -0.00010   0.01294  -0.06312  -0.05019  -1.32830
   D10       -2.44210   0.00043  -0.01186   0.13730   0.12548  -2.31662
   D11        0.74059   0.00043  -0.01201   0.13121   0.11923   0.85982
   D12       -0.21567   0.00009  -0.00768   0.10648   0.09871  -0.11697
   D13        2.96702   0.00009  -0.00782   0.10039   0.09246   3.05947
   D14        1.75804  -0.00002  -0.00927   0.12560   0.11640   1.87444
   D15       -1.34245  -0.00001  -0.00941   0.11951   0.11015  -1.23230
   D16       -1.38690  -0.00004   0.00887  -0.04297  -0.03442  -1.42132
   D17        0.65154  -0.00005   0.01204  -0.06270  -0.05067   0.60087
   D18        2.76231  -0.00022   0.01113  -0.08884  -0.07754   2.68477
   D19        2.63149   0.00027   0.00400  -0.00706  -0.00323   2.62826
   D20       -1.61326   0.00027   0.00717  -0.02679  -0.01949  -1.63274
   D21        0.49751   0.00009   0.00626  -0.05293  -0.04635   0.45116
   D22        0.68404   0.00027   0.00550  -0.02970  -0.02449   0.65955
   D23        2.72248   0.00026   0.00867  -0.04943  -0.04074   2.68174
   D24       -1.44994   0.00009   0.00776  -0.07556  -0.06761  -1.51754
   D25       -0.88257  -0.00022   0.00876  -0.01902  -0.01027  -0.89284
   D26       -2.95830  -0.00020   0.00893  -0.02059  -0.01167  -2.96996
   D27        1.23600  -0.00019   0.00868  -0.02007  -0.01139   1.22461
   D28       -3.13016   0.00023   0.00685  -0.00871  -0.00185  -3.13201
   D29        1.07730   0.00025   0.00702  -0.01027  -0.00325   1.07405
   D30       -1.01159   0.00027   0.00678  -0.00975  -0.00297  -1.01455
   D31        1.09793  -0.00008   0.00833  -0.01166  -0.00332   1.09461
   D32       -0.97780  -0.00006   0.00851  -0.01323  -0.00472  -0.98252
   D33       -3.06668  -0.00004   0.00826  -0.01270  -0.00444  -3.07112
   D34        0.98657  -0.00046   0.01838  -0.06426  -0.04589   0.94068
   D35       -1.14577  -0.00021   0.01627  -0.05476  -0.03850  -1.18427
   D36        3.06185  -0.00027   0.01670  -0.05406  -0.03737   3.02448
   D37       -3.05292  -0.00013   0.01931  -0.06572  -0.04641  -3.09933
   D38        1.09793   0.00012   0.01719  -0.05622  -0.03902   1.05891
   D39       -0.97764   0.00005   0.01762  -0.05553  -0.03789  -1.01553
   D40       -1.00873  -0.00016   0.01786  -0.06250  -0.04464  -1.05337
   D41       -3.14107   0.00009   0.01574  -0.05300  -0.03726   3.10486
   D42        1.06655   0.00003   0.01617  -0.05230  -0.03612   1.03043
   D43        3.09663  -0.00015   0.00135   0.00539   0.00671   3.10334
   D44       -0.00372  -0.00013   0.00119  -0.00114   0.00007  -0.00366
   D45        1.52260   0.00038   0.02186  -0.31798  -0.29598   1.22661
   D46       -0.61528   0.00046   0.02132  -0.34085  -0.31927  -0.93455
   D47       -2.62358  -0.00008   0.02416  -0.33252  -0.30851  -2.93209
   D48       -2.69992   0.00068   0.12360   0.13869   0.25997  -2.43995
   D49        1.37860   0.00081   0.13018   0.11486   0.24719   1.62579
   D50       -0.63240  -0.00010   0.12828   0.09321   0.22290  -0.40951
   D51        1.37502   0.00050   0.12768   0.08849   0.21282   1.58784
   D52       -0.82964   0.00063   0.13426   0.06467   0.20004  -0.62961
   D53       -2.84065  -0.00029   0.13237   0.04301   0.17574  -2.66490
   D54       -0.63061   0.00021   0.12591   0.12002   0.24336  -0.38725
   D55       -2.83528   0.00034   0.13249   0.09619   0.23058  -2.60470
   D56        1.43690  -0.00057   0.13059   0.07453   0.20629   1.64319
   D57        1.96701   0.00095   0.10455   0.45128   0.55758   2.52459
   D58       -0.17708   0.00039   0.10550   0.41018   0.51387   0.33679
   D59       -2.18148  -0.00020   0.10910   0.40793   0.51673  -1.66475
   D60       -1.05918   0.00003  -0.00180   0.01916   0.01736  -1.04182
   D61       -3.13110   0.00006  -0.00214   0.01957   0.01743  -3.11367
   D62        0.94494   0.00007  -0.00169   0.01873   0.01702   0.96196
   D63        3.10609   0.00005  -0.00197   0.02121   0.01925   3.12533
   D64        1.03417   0.00008  -0.00231   0.02162   0.01932   1.05349
   D65       -1.17298   0.00009  -0.00186   0.02077   0.01891  -1.15407
   D66        1.02899  -0.00004  -0.00157   0.01664   0.01507   1.04407
   D67       -1.04292  -0.00001  -0.00191   0.01705   0.01514  -1.02778
   D68        3.03311   0.00000  -0.00146   0.01620   0.01474   3.04785
   D69       -3.10191   0.00009   0.00026  -0.01426  -0.01400  -3.11590
   D70        1.05149   0.00004   0.00067  -0.01594  -0.01527   1.03622
   D71       -1.03283   0.00005   0.00028  -0.01372  -0.01344  -1.04627
   D72       -1.03055  -0.00009   0.00080  -0.01663  -0.01583  -1.04638
   D73        3.12285  -0.00014   0.00121  -0.01832  -0.01711   3.10575
   D74        1.03853  -0.00013   0.00082  -0.01609  -0.01528   1.02326
   D75        1.15497   0.00001   0.00082  -0.01304  -0.01222   1.14274
   D76       -0.97482  -0.00004   0.00122  -0.01472  -0.01350  -0.98832
   D77       -3.05914  -0.00003   0.00083  -0.01250  -0.01167  -3.07081
   D78        3.11675   0.00144  -0.00265   0.03289   0.03026  -3.13617
   D79       -0.98685  -0.00135  -0.00083   0.00700   0.00616  -0.98070
   D80        1.02689   0.00015  -0.00228   0.01530   0.01301   1.03991
   D81        1.08346   0.00148  -0.00324   0.03630   0.03308   1.11654
   D82       -3.02015  -0.00131  -0.00142   0.01041   0.00898  -3.01116
   D83       -1.00640   0.00019  -0.00286   0.01871   0.01584  -0.99056
   D84       -1.11190   0.00160  -0.00290   0.03095   0.02807  -1.08383
   D85        1.06768  -0.00119  -0.00109   0.00506   0.00397   1.07164
   D86        3.08142   0.00031  -0.00253   0.01336   0.01082   3.09225
   D87        3.08847  -0.00005   0.00042   0.00519   0.00562   3.09409
   D88       -0.01258  -0.00006   0.00015  -0.00291  -0.00277  -0.01535
   D89        2.65939  -0.00031  -0.00826  -0.07981  -0.08907   2.57031
   D90       -1.49246  -0.00018  -0.01122  -0.03109  -0.04155  -1.53401
   D91        0.56142   0.00070  -0.00854  -0.02567  -0.03402   0.52740
   D92        0.42256  -0.00112  -0.00945  -0.05655  -0.06700   0.35556
   D93        2.55390  -0.00099  -0.01242  -0.00783  -0.01947   2.53443
   D94       -1.67541  -0.00011  -0.00974  -0.00241  -0.01194  -1.68735
   D95       -1.52508   0.00019  -0.00889  -0.06336  -0.07322  -1.59830
   D96        0.60626   0.00031  -0.01186  -0.01464  -0.02570   0.58056
   D97        2.66013   0.00120  -0.00917  -0.00922  -0.01816   2.64197
   D98        0.68388   0.00033  -0.00435   0.07245   0.06802   0.75190
   D99       -2.49800   0.00044  -0.00409   0.08062   0.07645  -2.42155
   D100       2.93278   0.00098  -0.00237   0.05852   0.05623   2.98901
   D101      -0.24910   0.00109  -0.00211   0.06669   0.06467  -0.18444
   D102      -1.36861  -0.00018  -0.00281   0.06530   0.06249  -1.30612
   D103       1.73270  -0.00007  -0.00255   0.07348   0.07092   1.80362
         Item               Value     Threshold  Converged?
 Maximum Force            0.006057     0.000450     NO 
 RMS     Force            0.000843     0.000300     NO 
 Maximum Displacement     1.133367     0.001800     NO 
 RMS     Displacement     0.252980     0.001200     NO 
 Predicted change in Energy=-1.707367D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 05:48:48 2021, MaxMem=  4294967296 cpu:       171.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.854408    0.167851    0.518998
      2          6           0       -3.970917   -0.887064    0.350560
      3          6           0       -5.324701   -0.277759    0.002919
      4          1           0       -5.587121    0.517911    0.694123
      5          1           0       -6.090808   -1.043687    0.070265
      6          1           0       -5.339700    0.125238   -1.002352
      7          6           0       -3.591744   -1.997028   -0.626629
      8          1           0       -2.649709   -2.478928   -0.378979
      9          1           0       -3.518890   -1.619417   -1.642665
     10          1           0       -4.355054   -2.767712   -0.618260
     11          6           0       -2.280773    0.714279   -0.773103
     12          8           0       -1.098160    0.815716   -0.983709
     13          7           0       -1.738231   -0.338919    1.337997
     14          1           0       -1.982519   -0.250937    2.312306
     15          1           0       -1.606212   -1.326362    1.170925
     16         29           0        0.052110    0.526404    0.972496
     17          1           0        4.514132   -1.097318   -0.449445
     18          1           0        5.294376    1.097081    0.377387
     19          1           0        4.341577    1.918984   -0.851532
     20          6           0        4.857098    0.993319   -0.611191
     21          6           0        3.929228   -0.213353   -0.683892
     22          1           0        2.756464    0.469344   -2.395995
     23          6           0        3.338369   -0.393187   -2.079618
     24          1           0        2.704228   -1.272235   -2.147066
     25          8           0        2.662380   -2.500728    0.435601
     26          6           0        2.850812   -0.135871    0.409218
     27          1           0        5.665919    0.877097   -1.324706
     28          7           0        1.916510    0.995887    0.297349
     29          6           0        2.009709   -1.385169    0.507400
     30          8           0        0.804715   -1.337381    0.677342
     31          1           0        2.072151   -3.251228    0.547149
     32          1           0        4.139797   -0.513341   -2.800343
     33         17           0       -0.486785    2.543902    1.877955
     34          1           0       -4.065705   -1.328577    1.340523
     35          1           0       -3.262219    1.031760    1.035475
     36          8           0       -3.189315    1.107160   -1.629791
     37          1           0       -2.764738    1.472745   -2.409602
     38          1           0        3.345777   -0.059222    1.374357
     39          1           0        2.268436    1.814444    0.766747
     40          1           0        1.792402    1.252310   -0.671957
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545255   0.000000
     3  C    2.562666   1.524742   0.000000
     4  H    2.760603   2.168894   1.086148   0.000000
     5  H    3.484749   2.144069   1.085404   1.755416   0.000000
     6  H    2.914276   2.174556   1.083144   1.758816   1.755294
     7  C    2.557895   1.526660   2.520983   3.471430   2.764026
     8  H    2.802446   2.193593   3.485193   4.331394   3.755382
     9  H    2.882474   2.171086   2.787282   3.782370   3.143303
    10  H    3.487525   2.150119   2.743346   3.746419   2.541490
    11  C    1.515641   2.585248   3.294214   3.622603   4.279963
    12  O    2.400472   3.596174   4.475798   4.801518   5.430909
    13  N    1.474254   2.502076   3.827393   3.995332   4.587893
    14  H    2.037529   2.864757   4.062532   4.025270   4.746919
    15  H    2.053210   2.541222   4.036207   4.413197   4.626333
    16  Cu   2.963455   4.309228   5.522395   5.646104   6.404268
    17  H    7.538827   8.525273   9.883265  10.293299  10.617802
    18  H    8.202816   9.475400  10.714252  10.901501  11.588771
    19  H    7.531734   8.855309   9.949507  10.145496  10.884015
    20  C    7.837476   9.077150  10.279192  10.536202  11.156631
    21  C    6.899998   7.996017   9.279605   9.643369  10.082625
    22  H    6.330083   7.391959   8.462751   8.897560   9.308379
    23  C    6.739292   7.718507   8.910615   9.390853   9.693015
    24  H    6.330891   7.137511   8.371088   8.945582   9.073117
    25  O    6.128884   6.827282   8.301943   8.788246   8.881145
    26  C    5.714353   6.863215   8.186832   8.468017   8.993975
    27  H    8.746328   9.939185  11.130589  11.438339  11.993998
    28  N    4.847311   6.181435   7.358261   7.529301   8.266110
    29  C    5.106039   6.003382   7.434677   7.833798   8.119487
    30  O    3.959795   4.807935   6.256787   6.655671   6.928422
    31  H    5.996822   6.492041   7.990690   8.537708   8.469625
    32  H    7.771804   8.709279   9.873727  10.386900  10.638934
    33  Cl   3.619118   5.122855   5.906180   5.614225   6.895187
    34  H    2.093189   1.088092   2.116241   2.478317   2.407439
    35  H    1.086000   2.157139   2.652328   2.405354   3.638684
    36  O    2.368915   2.917126   3.023841   3.390762   3.991866
    37  H    3.207411   3.826494   3.929112   4.302401   4.852310
    38  H    6.263025   7.434211   8.780990   8.977330   9.577001
    39  H    5.386666   6.811819   7.913056   7.962163   8.861769
    40  H    4.918055   6.232040   7.310932   7.540748   8.244241
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.774983   0.000000
     8  H    3.795567   1.086732   0.000000
     9  H    2.601763   1.086382   1.758163   0.000000
    10  H    3.079971   1.084743   1.746096   1.751330   0.000000
    11  C    3.123549   3.015176   3.238521   2.781225   4.055969
    12  O    4.297414   3.775844   3.691570   3.496289   4.856117
    13  N    4.320099   3.169320   2.891097   3.700645   4.071086
    14  H    4.732772   3.778330   3.556979   4.458136   4.533354
    15  H    4.557324   2.761038   2.195335   3.414749   3.582569
    16  Cu   5.756090   4.711961   4.261260   4.918908   5.727547
    17  H    9.944765   8.157579   7.296193   8.137924   9.026692
    18  H   10.767160   9.462805   8.744622   9.441061  10.442194
    19  H    9.847202   8.850045   8.273030   8.656392   9.881848
    20  C   10.241155   8.962440   8.274211   8.834450   9.950333
    21  C    9.280576   7.729799   6.964785   7.640074   8.669394
    22  H    8.222440   7.036575   6.479766   6.656613   8.013274
    23  C    8.760032   7.260162   6.565027   6.979726   8.183074
    24  H    8.244276   6.517386   5.766012   6.253172   7.376121
    25  O    8.543810   6.363655   5.374226   6.580578   7.101146
    26  C    8.315359   6.785529   6.030498   6.854505   7.739948
    27  H   11.035981   9.718654   9.017039   9.523361  10.686608
    28  N    7.422927   6.336571   5.777726   6.336170   7.371264
    29  C    7.653397   5.747753   4.867459   5.936587   6.609745
    30  O    6.535630   4.632961   3.788402   4.914829   5.508870
    31  H    8.290779   5.918655   4.873410   6.222366   6.549880
    32  H    9.669613   8.167195   7.471541   7.824264   9.055725
    33  Cl   6.139779   6.044316   5.916149   6.238722   7.029071
    34  H    3.037385   2.130998   2.506998   3.046803   2.447788
    35  H    3.048024   3.470552   3.834160   3.777175   4.285454
    36  O    2.445815   3.286984   3.836109   2.746454   4.170945
    37  H    3.229018   3.987763   4.444365   3.273897   4.870265
    38  H    9.006680   7.475843   6.698882   7.659000   8.402930
    39  H    7.991674   7.128149   6.628264   7.147713   8.172209
    40  H    7.228163   6.288822   5.808643   6.115466   7.345385
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.205495   0.000000
    13  N    2.420810   2.670804   0.000000
    14  H    3.246590   3.575410   1.008313   0.000000
    15  H    2.898015   3.080432   1.010142   1.612729   0.000000
    16  Cu   2.919718   2.287697   2.021805   2.557160   2.494424
    17  H    7.039699   5.953399   6.546920   7.109859   6.335351
    18  H    7.671573   6.541885   7.241714   7.649461   7.356690
    19  H    6.731492   5.552063   6.845161   7.396798   7.070983
    20  C    7.145157   5.969540   7.005180   7.541575   7.094451
    21  C    6.279536   5.140380   6.018629   6.627773   5.943083
    22  H    5.297879   4.119787   5.899005   6.718992   5.914425
    23  C    5.874370   4.727077   6.120042   6.900803   5.990470
    24  H    5.539336   4.491224   5.722953   6.549401   5.439843
    25  O    6.019302   5.211037   4.985290   5.491691   4.487841
    26  C    5.334210   4.294199   4.686489   5.195774   4.675738
    27  H    7.967477   6.772948   7.961792   8.543941   7.997956
    28  N    4.340778   3.280519   4.027628   4.562571   4.308776
    29  C    4.945261   4.089762   3.978893   4.525710   3.676766
    30  O    3.979113   3.319014   2.810688   3.409126   2.460958
    31  H    6.034589   5.379074   4.860658   5.343957   4.198162
    32  H    6.844009   5.701118   7.190792   7.980651   7.031969
    33  Cl   3.687007   3.398459   3.188781   3.199532   4.090471
    34  H    3.438991   4.336631   2.529142   2.538766   2.465334
    35  H    2.082063   2.967647   2.071912   2.216584   2.884691
    36  O    1.309090   2.208006   3.606183   4.340612   4.033888
    37  H    1.867517   2.289616   4.287230   5.087176   4.690134
    38  H    6.071898   5.106326   5.091826   5.413616   5.115586
    39  H    4.927149   3.923712   4.584395   4.972441   5.004090
    40  H    4.109801   2.939924   4.363175   5.041390   4.647187
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.956615   0.000000
    18  H    5.306710   2.471400   0.000000
    19  H    4.864759   3.047872   1.758861   0.000000
    20  C    5.080746   2.124747   1.085939   1.086453   0.000000
    21  C    4.280527   1.085574   2.169603   2.178301   1.523904
    22  H    4.320129   3.054977   3.811390   2.645638   2.805840
    23  C    4.578269   2.129714   3.476166   2.803704   2.526898
    24  H    4.472192   2.487622   4.323816   3.813554   3.482312
    25  O    4.033026   2.486333   4.458141   4.900027   4.256868
    26  C    2.930635   2.104356   2.737186   2.834484   2.518231
    27  H    6.075770   2.447654   1.756006   1.750230   1.084806
    28  N    2.037701   3.418602   3.380329   2.837778   3.077743
    29  C    2.775359   2.696395   4.119163   4.266349   3.875058
    30  O    2.031558   3.884205   5.116017   5.044875   4.849153
    31  H    4.304880   3.405261   5.414734   5.817018   5.207097
    32  H    5.659025   2.451097   3.744927   3.123265   2.752623
    33  Cl   2.276085   6.609421   6.145472   5.581551   6.095674
    34  H    4.531313   8.767614   9.717127   9.275459   9.424266
    35  H    3.353227   8.198146   8.582113   7.884521   8.284702
    36  O    4.197143   8.099137   8.717905   7.614399   8.111427
    37  H    4.502086   7.964257   8.535675   7.288788   7.845796
    38  H    3.369376   2.401864   2.475485   3.139984   2.708197
    39  H    2.571668   3.873065   3.134091   2.632047   3.045345
    40  H    2.501956   3.602510   3.659103   2.641021   3.076219
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184662   0.000000
    23  C    1.526272   1.087506   0.000000
    24  H    2.182369   1.760055   1.086006   0.000000
    25  O    2.844337   4.104646   3.350376   2.860265   0.000000
    26  C    1.537490   2.871308   2.549163   2.801321   2.372499
    27  H    2.148446   3.127116   2.756992   3.750669   4.850735
    28  N    2.544824   2.869994   3.098577   3.426374   3.577953
    29  C    2.544973   3.525133   3.072789   2.746143   1.294452
    30  O    3.588730   4.064355   3.861572   3.404361   2.205161
    31  H    3.767344   4.793020   4.083089   3.402166   0.961282
    32  H    2.147952   1.744356   1.084512   1.750299   4.074776
    33  Cl   5.802301   5.752313   6.238645   6.398927   6.119307
    34  H    8.322315   7.983487   8.209302   7.615671   6.889118
    35  H    7.498229   6.950959   7.436535   7.143910   6.923814
    36  O    7.301516   6.028777   6.712976   6.376750   7.178094
    37  H    7.115490   5.611655   6.390502   6.124821   7.303238
    38  H    2.144892   3.852561   3.470091   3.779339   2.703561
    39  H    2.995754   3.471368   3.757684   4.267060   4.345752
    40  H    2.591204   2.124795   2.660674   3.062793   4.008596
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.457952   0.000000
    28  N    1.471839   4.086960   0.000000
    29  C    1.509251   4.673578   2.392119   0.000000
    30  O    2.387892   5.704684   2.612398   1.217856   0.000000
    31  H    3.214154   5.784642   4.257300   1.867527   2.299164
    32  H    3.479260   2.537690   4.100788   4.029705   4.888364
    33  Cl   4.525255   7.133797   3.266573   4.852680   4.263074
    34  H    7.080118  10.328260   6.502172   6.132532   4.915371
    35  H    6.254975   9.236126   5.231191   5.823541   4.720280
    36  O    6.495061   8.863474   5.458543   6.148913   5.220241
    37  H    6.485969   8.521020   5.428542   6.282668   5.492452
    38  H    1.087363   3.680312   2.077500   2.072396   2.928568
    39  H    2.066572   4.098255   1.007086   3.220516   3.476273
    40  H    2.053344   3.946011   1.010302   2.897310   3.082635
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.793421   0.000000
    33  Cl   6.473232   7.255237   0.000000
    34  H    6.480687   9.227222   5.300338   0.000000
    35  H    6.858422   8.478837   3.270990   2.511938   0.000000
    36  O    7.170609   7.596847   4.655338   3.940005   2.667328
    37  H    7.379281   7.195125   4.971881   4.858328   3.508633
    38  H    3.534868   4.273735   4.660300   7.519472   6.706019
    39  H    5.074227   4.652387   3.059107   7.094303   5.592222
    40  H    4.674007   3.627370   3.655812   6.710326   5.339772
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960220   0.000000
    38  H    7.286479   7.348719   0.000000
    39  H    6.002556   5.961442   2.245101   0.000000
    40  H    5.075039   4.882165   2.884526   1.616314   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.79D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.746025    0.122623    0.183630
      2          6           0       -3.850240   -0.927867    0.438564
      3          6           0       -5.193224   -0.547915   -0.175331
      4          1           0       -5.485067    0.458848    0.109226
      5          1           0       -5.957468   -1.230191    0.183182
      6          1           0       -5.172942   -0.604128   -1.256825
      7          6           0       -3.429550   -2.337479    0.030269
      8          1           0       -2.494954   -2.652020    0.486977
      9          1           0       -3.320950   -2.419481   -1.047557
     10          1           0       -4.188788   -3.048753    0.337373
     11          6           0       -2.127600    0.088105   -1.199673
     12          8           0       -0.938511    0.115599   -1.395961
     13          7           0       -1.658475    0.028660    1.174503
     14          1           0       -1.939165    0.512267    2.013570
     15          1           0       -1.515423   -0.934926    1.441755
     16         29           0        0.139848    0.696671    0.536151
     17          1           0        4.659586   -1.283687    0.069055
     18          1           0        5.397663    1.070352   -0.077781
     19          1           0        4.487006    1.281662   -1.567627
     20          6           0        4.997873    0.552740   -0.944677
     21          6           0        4.079374   -0.591531   -0.533230
     22          1           0        2.967519   -0.713648   -2.409827
     23          6           0        3.541590   -1.352047   -1.742325
     24          1           0        2.914783   -2.190872   -1.454409
     25          8           0        2.783313   -2.223357    1.402648
     26          6           0        2.960786   -0.084390    0.391672
     27          1           0        5.833171    0.164239   -1.517520
     28          7           0        2.025638    0.877043   -0.214507
     29          6           0        2.122867   -1.193926    0.978751
     30          8           0        0.912176   -1.103496    1.074791
     31          1           0        2.193107   -2.869556    1.800326
     32          1           0        4.369785   -1.747288   -2.320289
     33         17           0       -0.442323    2.896626    0.493275
     34          1           0       -3.979471   -0.915236    1.518881
     35          1           0       -3.177018    1.115107    0.276461
     36          8           0       -3.005695    0.067072   -2.170355
     37          1           0       -2.554320    0.080308   -3.017768
     38          1           0        3.419227    0.399944    1.250514
     39          1           0        2.355821    1.823892   -0.121353
     40          1           0        1.936285    0.700699   -1.205279
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5355695      0.1896502      0.1716229
 Leave Link  202 at Sun Jul 25 05:48:49 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2164.6372658477 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2759
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.53D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     189
 GePol: Fraction of low-weight points (<1% of avg)   =       6.85%
 GePol: Cavity surface area                          =    368.517 Ang**2
 GePol: Cavity volume                                =    399.384 Ang**3
 Leave Link  301 at Sun Jul 25 05:48:49 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.84D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 05:48:53 2021, MaxMem=  4294967296 cpu:        46.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 05:48:54 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995297   -0.096515    0.006348   -0.005316 Ang= -11.12 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76154731567    
 Leave Link  401 at Sun Jul 25 05:49:11 2021, MaxMem=  4294967296 cpu:       161.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22836243.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2757.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.49D-15 for   2076   1188.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   2757.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.89D-12 for   2333   2269.
 E= -2904.88351923464    
 DIIS: error= 8.78D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.88351923464     IErMin= 1 ErrMin= 8.78D-03
 ErrMax= 8.78D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-01 BMatP= 6.12D-01
 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.78D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.462 Goal=   None    Shift=    0.000
 Gap=     0.461 Goal=   None    Shift=    0.000
 GapD=    0.461 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.30D-03 MaxDP=9.17D-01              OVMax= 7.52D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.28D-03    CP:  1.02D+00
 E= -2905.09723699765     Delta-E=       -0.213717763012 Rises=F Damp=F
 DIIS: error= 1.51D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09723699765     IErMin= 2 ErrMin= 1.51D-03
 ErrMax= 1.51D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-02 BMatP= 6.12D-01
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
 Coeff-Com: -0.609D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.600D-01 0.106D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.22D-03 MaxDP=1.66D-01 DE=-2.14D-01 OVMax= 2.00D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.19D-04    CP:  9.95D-01  1.05D+00
 E= -2905.10268483657     Delta-E=       -0.005447838913 Rises=F Damp=F
 DIIS: error= 2.15D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10268483657     IErMin= 2 ErrMin= 1.51D-03
 ErrMax= 2.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-02 BMatP= 2.38D-02
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.15D-02
 Coeff-Com: -0.624D-01 0.570D+00 0.492D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.610D-01 0.558D+00 0.503D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.16D-04 MaxDP=4.98D-02 DE=-5.45D-03 OVMax= 1.17D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.71D-04    CP:  9.97D-01  1.06D+00  8.31D-01
 E= -2905.10660710152     Delta-E=       -0.003922264950 Rises=F Damp=F
 DIIS: error= 8.58D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10660710152     IErMin= 4 ErrMin= 8.58D-04
 ErrMax= 8.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 2.38D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.58D-03
 Coeff-Com: -0.189D-01 0.119D+00 0.197D+00 0.703D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.188D-01 0.118D+00 0.195D+00 0.706D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=3.30D-02 DE=-3.92D-03 OVMax= 6.72D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.81D-05    CP:  9.95D-01  1.05D+00  8.66D-01  1.17D+00
 E= -2905.10698713875     Delta-E=       -0.000380037239 Rises=F Damp=F
 DIIS: error= 8.12D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10698713875     IErMin= 5 ErrMin= 8.12D-04
 ErrMax= 8.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-04 BMatP= 1.41D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.12D-03
 Coeff-Com:  0.185D-02-0.487D-01 0.834D-02 0.387D+00 0.651D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.184D-02-0.483D-01 0.827D-02 0.384D+00 0.654D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.79D-05 MaxDP=9.07D-03 DE=-3.80D-04 OVMax= 6.99D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.54D-05    CP:  9.96D-01  1.05D+00  8.79D-01  1.23D+00  1.11D+00
 E= -2905.10724893588     Delta-E=       -0.000261797127 Rises=F Damp=F
 DIIS: error= 7.38D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10724893588     IErMin= 6 ErrMin= 7.38D-04
 ErrMax= 7.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 5.29D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.38D-03
 Coeff-Com:  0.250D-02-0.267D-01-0.200D-01 0.204D-01 0.250D+00 0.774D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.248D-02-0.265D-01-0.198D-01 0.202D-01 0.248D+00 0.776D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.46D-05 MaxDP=1.02D-02 DE=-2.62D-04 OVMax= 7.00D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.51D-05    CP:  9.94D-01  1.05D+00  8.98D-01  1.27D+00  1.17D+00
                    CP:  1.01D+00
 E= -2905.10745566986     Delta-E=       -0.000206733977 Rises=F Damp=F
 DIIS: error= 6.76D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10745566986     IErMin= 7 ErrMin= 6.76D-04
 ErrMax= 6.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 1.78D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.76D-03
 Coeff-Com: -0.674D-03 0.361D-01-0.169D-01-0.368D+00-0.554D+00 0.322D+00
 Coeff-Com:  0.158D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.669D-03 0.359D-01-0.168D-01-0.366D+00-0.550D+00 0.319D+00
 Coeff:      0.158D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.26D-05 MaxDP=1.78D-02 DE=-2.07D-04 OVMax= 1.95D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.04D-05    CP:  9.93D-01  1.05D+00  9.14D-01  1.36D+00  1.55D+00
                    CP:  1.46D+00  2.61D+00
 E= -2905.10788990372     Delta-E=       -0.000434233859 Rises=F Damp=F
 DIIS: error= 5.09D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10788990372     IErMin= 8 ErrMin= 5.09D-04
 ErrMax= 5.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-05 BMatP= 1.29D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.09D-03
 Coeff-Com: -0.338D-02 0.561D-01 0.706D-02-0.262D+00-0.675D+00-0.463D+00
 Coeff-Com:  0.922D+00 0.142D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.336D-02 0.558D-01 0.703D-02-0.261D+00-0.672D+00-0.460D+00
 Coeff:      0.917D+00 0.142D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.24D-04 MaxDP=1.66D-02 DE=-4.34D-04 OVMax= 2.94D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.06D-05    CP:  9.92D-01  1.06D+00  9.22D-01  1.47D+00  2.12D+00
                    CP:  2.25D+00  3.00D+00  2.38D+00
 E= -2905.10828942314     Delta-E=       -0.000399519418 Rises=F Damp=F
 DIIS: error= 2.63D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10828942314     IErMin= 9 ErrMin= 2.63D-04
 ErrMax= 2.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 7.81D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03
 Coeff-Com: -0.910D-03 0.466D-02 0.871D-02 0.743D-01 0.118D-02-0.289D+00
 Coeff-Com: -0.412D+00 0.532D+00 0.108D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.908D-03 0.465D-02 0.868D-02 0.741D-01 0.117D-02-0.288D+00
 Coeff:     -0.411D+00 0.531D+00 0.108D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.46D-05 MaxDP=7.56D-03 DE=-4.00D-04 OVMax= 1.63D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.36D-05    CP:  9.91D-01  1.06D+00  9.20D-01  1.53D+00  2.26D+00
                    CP:  2.65D+00  3.00D+00  3.00D+00  1.59D+00
 E= -2905.10839992275     Delta-E=       -0.000110499617 Rises=F Damp=F
 DIIS: error= 1.23D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10839992275     IErMin=10 ErrMin= 1.23D-04
 ErrMax= 1.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 2.80D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03
 Coeff-Com:  0.591D-03-0.121D-01 0.209D-02 0.521D-01 0.189D+00-0.412D-01
 Coeff-Com: -0.138D+00-0.337D+00 0.561D-01 0.123D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.590D-03-0.120D-01 0.209D-02 0.521D-01 0.188D+00-0.411D-01
 Coeff:     -0.138D+00-0.336D+00 0.560D-01 0.123D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.50D-05 MaxDP=1.22D-02 DE=-1.10D-04 OVMax= 8.46D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  9.90D-01  1.06D+00  9.30D-01  1.56D+00  2.38D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  2.03D+00  1.70D+00
 E= -2905.10842634166     Delta-E=       -0.000026418902 Rises=F Damp=F
 DIIS: error= 5.39D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10842634166     IErMin=11 ErrMin= 5.39D-05
 ErrMax= 5.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 1.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.736D-04 0.290D-03 0.236D-03-0.177D-01-0.460D-02-0.401D-01
 Coeff-Com:  0.103D+00-0.415D-01-0.211D+00 0.769D-01 0.113D+01
 Coeff:      0.736D-04 0.290D-03 0.236D-03-0.177D-01-0.460D-02-0.401D-01
 Coeff:      0.103D+00-0.415D-01-0.211D+00 0.769D-01 0.113D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.60D-05 MaxDP=4.48D-03 DE=-2.64D-05 OVMax= 4.63D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.61D-06    CP:  9.89D-01  1.06D+00  9.34D-01  1.58D+00  2.47D+00
                    CP:  2.63D+00  3.00D+00  3.00D+00  2.27D+00  2.01D+00
                    CP:  1.17D+00
 E= -2905.10843144285     Delta-E=       -0.000005101197 Rises=F Damp=F
 DIIS: error= 2.91D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10843144285     IErMin=12 ErrMin= 2.91D-05
 ErrMax= 2.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-07 BMatP= 1.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.904D-04 0.222D-02-0.240D-03-0.136D-01-0.352D-01-0.476D-02
 Coeff-Com:  0.525D-01 0.498D-01-0.823D-01-0.161D+00 0.367D+00 0.825D+00
 Coeff:     -0.904D-04 0.222D-02-0.240D-03-0.136D-01-0.352D-01-0.476D-02
 Coeff:      0.525D-01 0.498D-01-0.823D-01-0.161D+00 0.367D+00 0.825D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.96D-06 MaxDP=1.32D-03 DE=-5.10D-06 OVMax= 6.38D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.90D-06    CP:  9.89D-01  1.06D+00  9.35D-01  1.58D+00  2.49D+00
                    CP:  2.62D+00  3.00D+00  3.00D+00  2.31D+00  2.05D+00
                    CP:  1.24D+00  1.04D+00
 E= -2905.10843191472     Delta-E=       -0.000000471870 Rises=F Damp=F
 DIIS: error= 2.62D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10843191472     IErMin=13 ErrMin= 2.62D-05
 ErrMax= 2.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 4.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.353D-04 0.519D-03-0.103D-03-0.282D-03-0.703D-02 0.386D-02
 Coeff-Com: -0.529D-02 0.270D-01 0.302D-01-0.808D-01-0.182D+00 0.162D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.353D-04 0.519D-03-0.103D-03-0.282D-03-0.703D-02 0.386D-02
 Coeff:     -0.529D-02 0.270D-01 0.302D-01-0.808D-01-0.182D+00 0.162D+00
 Coeff:      0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.77D-06 MaxDP=8.81D-04 DE=-4.72D-07 OVMax= 3.77D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  9.89D-01  1.06D+00  9.37D-01  1.58D+00  2.50D+00
                    CP:  2.60D+00  3.00D+00  3.00D+00  2.33D+00  2.05D+00
                    CP:  1.27D+00  1.16D+00  1.57D+00
 E= -2905.10843218223     Delta-E=       -0.000000267506 Rises=F Damp=F
 DIIS: error= 2.20D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10843218223     IErMin=14 ErrMin= 2.20D-05
 ErrMax= 2.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-08 BMatP= 1.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.293D-04-0.973D-03 0.406D-03 0.622D-02 0.196D-01-0.970D-02
 Coeff-Com: -0.215D-01-0.203D-01 0.456D-01 0.648D-01-0.137D+00-0.311D+00
 Coeff-Com: -0.889D-01 0.145D+01
 Coeff:      0.293D-04-0.973D-03 0.406D-03 0.622D-02 0.196D-01-0.970D-02
 Coeff:     -0.215D-01-0.203D-01 0.456D-01 0.648D-01-0.137D+00-0.311D+00
 Coeff:     -0.889D-01 0.145D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.67D-06 MaxDP=6.24D-04 DE=-2.68D-07 OVMax= 4.13D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.26D-07    CP:  9.89D-01  1.06D+00  9.37D-01  1.58D+00  2.50D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  2.34D+00  2.04D+00
                    CP:  1.24D+00  1.31D+00  2.07D+00  1.66D+00
 E= -2905.10843241640     Delta-E=       -0.000000234170 Rises=F Damp=F
 DIIS: error= 1.73D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10843241640     IErMin=15 ErrMin= 1.73D-05
 ErrMax= 1.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-08 BMatP= 9.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.508D-04-0.876D-03 0.648D-04 0.316D-02 0.114D-01 0.152D-02
 Coeff-Com: -0.694D-02-0.309D-01-0.132D-01 0.869D-01 0.836D-01-0.203D+00
 Coeff-Com: -0.701D+00 0.290D+00 0.148D+01
 Coeff:      0.508D-04-0.876D-03 0.648D-04 0.316D-02 0.114D-01 0.152D-02
 Coeff:     -0.694D-02-0.309D-01-0.132D-01 0.869D-01 0.836D-01-0.203D+00
 Coeff:     -0.701D+00 0.290D+00 0.148D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.03D-06 MaxDP=3.29D-04 DE=-2.34D-07 OVMax= 5.29D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.68D-07    CP:  9.89D-01  1.06D+00  9.38D-01  1.58D+00  2.51D+00
                    CP:  2.57D+00  3.00D+00  3.00D+00  2.35D+00  2.03D+00
                    CP:  1.22D+00  1.36D+00  2.56D+00  2.50D+00  2.20D+00
 E= -2905.10843262201     Delta-E=       -0.000000205609 Rises=F Damp=F
 DIIS: error= 1.08D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10843262201     IErMin=16 ErrMin= 1.08D-05
 ErrMax= 1.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 5.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.954D-05 0.241D-03-0.459D-03-0.273D-02-0.106D-01 0.159D-01
 Coeff-Com:  0.963D-02-0.235D-02-0.448D-01-0.936D-03 0.119D+00 0.119D+00
 Coeff-Com: -0.143D+00-0.930D+00 0.478D+00 0.139D+01
 Coeff:      0.954D-05 0.241D-03-0.459D-03-0.273D-02-0.106D-01 0.159D-01
 Coeff:      0.963D-02-0.235D-02-0.448D-01-0.936D-03 0.119D+00 0.119D+00
 Coeff:     -0.143D+00-0.930D+00 0.478D+00 0.139D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.90D-06 MaxDP=2.62D-04 DE=-2.06D-07 OVMax= 5.29D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.18D-07    CP:  9.89D-01  1.06D+00  9.37D-01  1.58D+00  2.51D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  2.34D+00  2.03D+00
                    CP:  1.19D+00  1.41D+00  2.81D+00  3.00D+00  3.00D+00
                    CP:  1.91D+00
 E= -2905.10843273941     Delta-E=       -0.000000117403 Rises=F Damp=F
 DIIS: error= 4.19D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10843273941     IErMin=17 ErrMin= 4.19D-06
 ErrMax= 4.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-09 BMatP= 3.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-04 0.362D-03-0.196D-03-0.215D-02-0.629D-02 0.481D-02
 Coeff-Com:  0.554D-02 0.647D-02-0.889D-02-0.204D-01 0.920D-03 0.862D-01
 Coeff-Com:  0.202D+00-0.346D+00-0.434D+00 0.418D+00 0.109D+01
 Coeff:     -0.133D-04 0.362D-03-0.196D-03-0.215D-02-0.629D-02 0.481D-02
 Coeff:      0.554D-02 0.647D-02-0.889D-02-0.204D-01 0.920D-03 0.862D-01
 Coeff:      0.202D+00-0.346D+00-0.434D+00 0.418D+00 0.109D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.47D-04 DE=-1.17D-07 OVMax= 2.61D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.85D-07    CP:  9.89D-01  1.06D+00  9.37D-01  1.58D+00  2.51D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  2.34D+00  2.04D+00
                    CP:  1.18D+00  1.42D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00  1.78D+00
 E= -2905.10843276364     Delta-E=       -0.000000024225 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10843276364     IErMin=18 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 7.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.953D-05 0.123D-03 0.190D-04-0.377D-03-0.173D-03-0.191D-02
 Coeff-Com:  0.606D-04 0.356D-02 0.764D-02-0.894D-02-0.305D-01 0.117D-01
 Coeff-Com:  0.137D+00 0.738D-01-0.363D+00-0.156D+00 0.612D+00 0.715D+00
 Coeff:     -0.953D-05 0.123D-03 0.190D-04-0.377D-03-0.173D-03-0.191D-02
 Coeff:      0.606D-04 0.356D-02 0.764D-02-0.894D-02-0.305D-01 0.117D-01
 Coeff:      0.137D+00 0.738D-01-0.363D+00-0.156D+00 0.612D+00 0.715D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.54D-07 MaxDP=6.53D-05 DE=-2.42D-08 OVMax= 7.44D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  9.89D-01  1.06D+00  9.37D-01  1.58D+00  2.51D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  2.34D+00  2.04D+00
                    CP:  1.17D+00  1.42D+00  2.90D+00  3.00D+00  3.00D+00
                    CP:  2.90D+00  2.05D+00  1.12D+00
 E= -2905.10843276660     Delta-E=       -0.000000002963 Rises=F Damp=F
 DIIS: error= 8.46D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10843276660     IErMin=19 ErrMin= 8.46D-07
 ErrMax= 8.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-10 BMatP= 2.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-06-0.318D-04 0.257D-04 0.243D-03 0.766D-03-0.723D-03
 Coeff-Com: -0.744D-03-0.441D-03 0.201D-02 0.193D-02-0.445D-02-0.124D-01
 Coeff-Com: -0.133D-01 0.610D-01 0.248D-01-0.797D-01-0.104D+00 0.889D-01
 Coeff-Com:  0.104D+01
 Coeff:      0.263D-06-0.318D-04 0.257D-04 0.243D-03 0.766D-03-0.723D-03
 Coeff:     -0.744D-03-0.441D-03 0.201D-02 0.193D-02-0.445D-02-0.124D-01
 Coeff:     -0.133D-01 0.610D-01 0.248D-01-0.797D-01-0.104D+00 0.889D-01
 Coeff:      0.104D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=2.11D-05 DE=-2.96D-09 OVMax= 2.49D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.44D-08    CP:  9.89D-01  1.06D+00  9.37D-01  1.58D+00  2.51D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  2.34D+00  2.04D+00
                    CP:  1.17D+00  1.42D+00  2.90D+00  3.00D+00  3.00D+00
                    CP:  2.93D+00  2.12D+00  1.16D+00  1.30D+00
 E= -2905.10843276708     Delta-E=       -0.000000000477 Rises=F Damp=F
 DIIS: error= 7.30D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10843276708     IErMin=20 ErrMin= 7.30D-07
 ErrMax= 7.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 4.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.249D-05-0.389D-04 0.131D-05 0.178D-03 0.234D-03 0.270D-03
 Coeff-Com: -0.316D-03-0.858D-03-0.122D-02 0.243D-02 0.604D-02-0.608D-02
 Coeff-Com: -0.350D-01-0.116D-02 0.893D-01 0.153D-01-0.163D+00-0.144D+00
 Coeff-Com:  0.211D+00 0.103D+01
 Coeff:      0.249D-05-0.389D-04 0.131D-05 0.178D-03 0.234D-03 0.270D-03
 Coeff:     -0.316D-03-0.858D-03-0.122D-02 0.243D-02 0.604D-02-0.608D-02
 Coeff:     -0.350D-01-0.116D-02 0.893D-01 0.153D-01-0.163D+00-0.144D+00
 Coeff:      0.211D+00 0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.74D-08 MaxDP=8.79D-06 DE=-4.77D-10 OVMax= 1.79D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10843276807     Delta-E=       -0.000000000995 Rises=F Damp=F
 DIIS: error= 6.22D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10843276807     IErMin=20 ErrMin= 6.22D-07
 ErrMax= 6.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 2.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-04-0.190D-04-0.222D-03-0.578D-03 0.380D-03 0.635D-03
 Coeff-Com:  0.470D-03-0.131D-02-0.167D-02 0.328D-02 0.957D-02 0.132D-01
 Coeff-Com: -0.438D-01-0.292D-01 0.522D-01 0.103D+00-0.399D-01-0.797D+00
 Coeff-Com: -0.171D+00 0.190D+01
 Coeff:      0.268D-04-0.190D-04-0.222D-03-0.578D-03 0.380D-03 0.635D-03
 Coeff:      0.470D-03-0.131D-02-0.167D-02 0.328D-02 0.957D-02 0.132D-01
 Coeff:     -0.438D-01-0.292D-01 0.522D-01 0.103D+00-0.399D-01-0.797D+00
 Coeff:     -0.171D+00 0.190D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=2.45D-05 DE=-9.95D-10 OVMax= 3.21D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.97D-08    CP:  1.00D+00
 E= -2905.10843276857     Delta-E=       -0.000000000497 Rises=F Damp=F
 DIIS: error= 4.31D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10843276857     IErMin=20 ErrMin= 4.31D-07
 ErrMax= 4.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-11 BMatP= 1.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.773D-05-0.470D-04 0.132D-03-0.944D-04 0.188D-04 0.129D-03
 Coeff-Com:  0.845D-03-0.104D-02-0.479D-02 0.253D-02 0.239D-01 0.122D-02
 Coeff-Com: -0.578D-01-0.102D-01 0.112D+00 0.909D-01-0.171D+00-0.740D+00
 Coeff-Com:  0.803D-01 0.167D+01
 Coeff:     -0.773D-05-0.470D-04 0.132D-03-0.944D-04 0.188D-04 0.129D-03
 Coeff:      0.845D-03-0.104D-02-0.479D-02 0.253D-02 0.239D-01 0.122D-02
 Coeff:     -0.578D-01-0.102D-01 0.112D+00 0.909D-01-0.171D+00-0.740D+00
 Coeff:      0.803D-01 0.167D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.92D-08 MaxDP=1.39D-05 DE=-4.97D-10 OVMax= 3.44D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.19D-08    CP:  1.00D+00  1.73D+00
 E= -2905.10843276904     Delta-E=       -0.000000000476 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10843276904     IErMin=20 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 7.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-04 0.852D-04-0.193D-03-0.147D-03 0.235D-03 0.830D-03
 Coeff-Com: -0.497D-03-0.277D-02-0.147D-03 0.715D-02 0.853D-02-0.121D-01
 Coeff-Com: -0.184D-01 0.329D-02 0.498D-01 0.283D+00-0.167D+00-0.860D+00
 Coeff-Com:  0.547D+00 0.116D+01
 Coeff:      0.218D-04 0.852D-04-0.193D-03-0.147D-03 0.235D-03 0.830D-03
 Coeff:     -0.497D-03-0.277D-02-0.147D-03 0.715D-02 0.853D-02-0.121D-01
 Coeff:     -0.184D-01 0.329D-02 0.498D-01 0.283D+00-0.167D+00-0.860D+00
 Coeff:      0.547D+00 0.116D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.92D-08 MaxDP=1.06D-05 DE=-4.76D-10 OVMax= 2.17D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.62D-08    CP:  1.00D+00  2.14D+00  1.74D+00
 E= -2905.10843276924     Delta-E=       -0.000000000200 Rises=F Damp=F
 DIIS: error= 8.69D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10843276924     IErMin=20 ErrMin= 8.69D-08
 ErrMax= 8.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-12 BMatP= 3.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-04 0.370D-04 0.328D-04-0.803D-04-0.199D-03 0.372D-03
 Coeff-Com:  0.964D-03-0.100D-02-0.610D-02 0.124D-02 0.169D-01-0.924D-03
 Coeff-Com: -0.379D-01-0.178D-01 0.131D+00 0.196D+00-0.257D+00-0.389D+00
 Coeff-Com:  0.299D+00 0.106D+01
 Coeff:     -0.326D-04 0.370D-04 0.328D-04-0.803D-04-0.199D-03 0.372D-03
 Coeff:      0.964D-03-0.100D-02-0.610D-02 0.124D-02 0.169D-01-0.924D-03
 Coeff:     -0.379D-01-0.178D-01 0.131D+00 0.196D+00-0.257D+00-0.389D+00
 Coeff:      0.299D+00 0.106D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.95D-08 MaxDP=3.99D-06 DE=-2.00D-10 OVMax= 8.69D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.28D-08    CP:  1.00D+00  2.29D+00  2.03D+00  1.39D+00
 E= -2905.10843276918     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 3.24D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10843276924     IErMin=20 ErrMin= 3.24D-08
 ErrMax= 3.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 8.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.957D-04 0.114D-05-0.132D-03-0.243D-03 0.295D-03 0.667D-03
 Coeff-Com: -0.585D-03-0.284D-02-0.596D-03 0.494D-02 0.399D-02-0.413D-02
 Coeff-Com: -0.153D-01-0.743D-01 0.755D-01 0.251D+00-0.242D+00-0.352D+00
 Coeff-Com:  0.185D+00 0.117D+01
 Coeff:      0.957D-04 0.114D-05-0.132D-03-0.243D-03 0.295D-03 0.667D-03
 Coeff:     -0.585D-03-0.284D-02-0.596D-03 0.494D-02 0.399D-02-0.413D-02
 Coeff:     -0.153D-01-0.743D-01 0.755D-01 0.251D+00-0.242D+00-0.352D+00
 Coeff:      0.185D+00 0.117D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.83D-08 MaxDP=3.68D-06 DE= 6.55D-11 OVMax= 3.75D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  2.36D+00  2.09D+00  1.53D+00  1.56D+00
 E= -2905.10843276922     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.50D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10843276924     IErMin=20 ErrMin= 1.50D-08
 ErrMax= 1.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-13 BMatP= 2.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-06-0.101D-04-0.502D-04 0.408D-04 0.240D-03 0.388D-04
 Coeff-Com: -0.360D-03-0.589D-03-0.847D-03 0.185D-02 0.501D-02-0.313D-02
 Coeff-Com: -0.552D-01-0.101D-01 0.148D+00-0.481D-02-0.193D+00-0.182D+00
 Coeff-Com:  0.372D+00 0.923D+00
 Coeff:      0.229D-06-0.101D-04-0.502D-04 0.408D-04 0.240D-03 0.388D-04
 Coeff:     -0.360D-03-0.589D-03-0.847D-03 0.185D-02 0.501D-02-0.313D-02
 Coeff:     -0.552D-01-0.101D-01 0.148D+00-0.481D-02-0.193D+00-0.182D+00
 Coeff:      0.372D+00 0.923D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.62D-09 MaxDP=6.19D-07 DE=-4.46D-11 OVMax= 1.10D-06

 Error on total polarization charges =  0.01682
 SCF Done:  E(UBHandHLYP) =  -2905.10843277     A.U. after   26 cycles
            NFock= 26  Conv=0.66D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900743892502D+03 PE=-1.120368442747D+04 EE= 3.233194836353D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sun Jul 25 06:13:23 2021, MaxMem=  4294967296 cpu:     14183.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10737781D+03


 **** Warning!!: The largest beta MO coefficient is  0.10708483D+03

 Leave Link  801 at Sun Jul 25 06:13:23 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 06:13:28 2021, MaxMem=  4294967296 cpu:        51.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 06:13:29 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 06:41:13 2021, MaxMem=  4294967296 cpu:     14750.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.55D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.75D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.36D-01 1.49D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.60D-03 7.36D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.73D-05 6.77D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.35D-07 5.46D-05.
    103 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.50D-09 4.21D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.96D-11 3.81D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.83D-13 4.14D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.03D-14 4.77D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.09D-16 1.10D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.41D-15 2.01D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.78D-15 2.21D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 5.87D-15 3.97D-09.
      2 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 2.23D-15 2.71D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   880 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.38 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 08:53:56 2021, MaxMem=  4294967296 cpu:     81226.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Sun Jul 25 08:54:44 2021, MaxMem=  4294967296 cpu:       449.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 08:54:44 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 09:10:00 2021, MaxMem=  4294967296 cpu:      9519.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.41279525D+00-3.27307831D+00 7.14642573D-01
 Polarizability= 2.40377297D+02-2.06518778D+00 2.13296879D+02
                -2.89173754D+00-3.78584223D+00 1.95476916D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000118428   -0.000863813   -0.000305863
      2        6           0.000213907    0.000029526   -0.000258714
      3        6           0.000115573    0.000149705    0.000201358
      4        1          -0.000027617   -0.000019290    0.000027666
      5        1          -0.000022921    0.000034089   -0.000019684
      6        1           0.000042964    0.000068480   -0.000023016
      7        6          -0.000236220    0.000149289   -0.000100303
      8        1           0.000110340    0.000220168    0.000210131
      9        1          -0.000057271    0.000036353   -0.000010411
     10        1          -0.000006467   -0.000081230    0.000082331
     11        6           0.000041295   -0.000335791    0.000639028
     12        8           0.000235282   -0.001676299   -0.000959674
     13        7          -0.001729472    0.000041190    0.000832997
     14        1          -0.000020003    0.000152338   -0.000076005
     15        1          -0.000023588    0.000168063    0.000074678
     16       29          -0.002331267    0.002138048   -0.002566831
     17        1          -0.000119598   -0.000049215    0.000023222
     18        1          -0.000022957   -0.000067350    0.000042312
     19        1          -0.000244959   -0.000121706   -0.000216183
     20        6          -0.000003640    0.000079065   -0.000014245
     21        6          -0.000159676   -0.000007887   -0.000193804
     22        1           0.000208708   -0.000055877   -0.000018921
     23        6           0.000382518    0.000416939    0.000219221
     24        1          -0.000027878    0.000010798    0.000013588
     25        8           0.000378005   -0.000382696   -0.000088802
     26        6          -0.000108303    0.000081931    0.000090995
     27        1          -0.000029190    0.000048295   -0.000005438
     28        7          -0.000254274    0.000091900   -0.000325315
     29        6          -0.000821610    0.000469812    0.000496244
     30        8           0.003202850   -0.002831011   -0.000105554
     31        1          -0.000084379   -0.000066128   -0.000049016
     32        1           0.000010442    0.000038531   -0.000018961
     33       17           0.001186909    0.001234630    0.001698186
     34        1          -0.000060078    0.000208728   -0.000037615
     35        1          -0.000192973   -0.000100314   -0.000171475
     36        8          -0.000121669    0.000310305   -0.000013264
     37        1          -0.000102429    0.000069707   -0.000071873
     38        1           0.000061354   -0.000056235    0.000027962
     39        1           0.000937224   -0.000470504    0.000502940
     40        1          -0.000200504    0.000937455    0.000468107
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003202850 RMS     0.000677447
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 09:10:00 2021, MaxMem=  4294967296 cpu:         5.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.012175298 RMS     0.001541639
 Search for a local minimum.
 Step number   7 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15416D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.32D-04 DEPred=-1.71D-03 R= 1.36D-01
 Trust test= 1.36D-01 RLast= 1.33D+00 DXMaxT set to 7.14D-01
 ITU=  0  1  1  1  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00144   0.00018   0.00163   0.00200   0.00241
     Eigenvalues ---    0.00274   0.00308   0.00404   0.00560   0.00616
     Eigenvalues ---    0.01112   0.01414   0.01592   0.01941   0.01975
     Eigenvalues ---    0.02250   0.03474   0.03631   0.03803   0.03857
     Eigenvalues ---    0.03956   0.04163   0.04227   0.04464   0.04528
     Eigenvalues ---    0.04535   0.04636   0.04702   0.04740   0.04770
     Eigenvalues ---    0.04811   0.04846   0.04855   0.04895   0.04955
     Eigenvalues ---    0.04986   0.05043   0.05055   0.05314   0.05808
     Eigenvalues ---    0.05880   0.06134   0.06190   0.06669   0.07970
     Eigenvalues ---    0.08544   0.09176   0.09949   0.10850   0.11764
     Eigenvalues ---    0.12589   0.12598   0.12913   0.12938   0.13339
     Eigenvalues ---    0.13357   0.14051   0.14111   0.15142   0.15280
     Eigenvalues ---    0.15485   0.15570   0.15995   0.16070   0.16687
     Eigenvalues ---    0.17889   0.18935   0.19017   0.19445   0.20139
     Eigenvalues ---    0.20408   0.21313   0.25202   0.25373   0.25647
     Eigenvalues ---    0.26992   0.27547   0.28258   0.30395   0.30526
     Eigenvalues ---    0.31480   0.32073   0.34229   0.34350   0.34852
     Eigenvalues ---    0.34869   0.34995   0.35063   0.35157   0.35233
     Eigenvalues ---    0.35275   0.35371   0.35494   0.35629   0.35743
     Eigenvalues ---    0.35913   0.36135   0.36139   0.36247   0.36265
     Eigenvalues ---    0.37922   0.44128   0.46890   0.46915   0.47439
     Eigenvalues ---    0.47899   0.48093   0.52769   0.55110   0.55620
     Eigenvalues ---    0.67682   0.84806   0.89437   1.66447
 Eigenvalue     1 is  -1.44D-03 should be greater than     0.000000 Eigenvector:
                          D18       D17       D24       D16       D23
   1                   -0.28185  -0.26864  -0.26793  -0.26003  -0.25473
                          D22       D21       D20       D19       D14
   1                   -0.24612  -0.23401  -0.22081  -0.21220   0.20442
 RFO step:  Lambda=-2.06275907D-03 EMin=-1.43586126D-03
 Quintic linear search produced a step of -0.36202.
 Iteration  1 RMS(Cart)=  0.32704055 RMS(Int)=  0.02758270
 Iteration  2 RMS(Cart)=  0.10289813 RMS(Int)=  0.00258584
 Iteration  3 RMS(Cart)=  0.00507811 RMS(Int)=  0.00139806
 Iteration  4 RMS(Cart)=  0.00001932 RMS(Int)=  0.00139805
 Iteration  5 RMS(Cart)=  0.00000012 RMS(Int)=  0.00139805
 ITry= 1 IFail=0 DXMaxC= 1.35D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92011  -0.00060  -0.00229  -0.01049  -0.01278   2.90733
    R2        2.86415  -0.00023  -0.00023   0.00045   0.00022   2.86437
    R3        2.78594  -0.00006   0.00001  -0.00827  -0.00826   2.77768
    R4        2.05224  -0.00009   0.00071   0.00246   0.00317   2.05541
    R5        2.88134  -0.00005   0.00056   0.00080   0.00136   2.88271
    R6        2.88497  -0.00041  -0.00074  -0.00631  -0.00705   2.87792
    R7        2.05620  -0.00011  -0.00005   0.00169   0.00164   2.05784
    R8        2.05252   0.00001  -0.00002   0.00064   0.00062   2.05314
    R9        2.05112  -0.00001  -0.00014  -0.00014  -0.00028   2.05084
   R10        2.04684   0.00004  -0.00007  -0.00024  -0.00031   2.04653
   R11        2.05363   0.00005  -0.00017  -0.00180  -0.00197   2.05166
   R12        2.05297   0.00001  -0.00003  -0.00068  -0.00071   2.05226
   R13        2.04987   0.00006   0.00008   0.00050   0.00059   2.05045
   R14        2.27805   0.00026   0.00310   0.00108   0.00418   2.28224
   R15        2.47382   0.00033  -0.00379  -0.00012  -0.00391   2.46991
   R16        1.90544  -0.00005   0.00029  -0.00066  -0.00037   1.90507
   R17        1.90889  -0.00018   0.00005   0.00041   0.00045   1.90934
   R18        3.82066   0.00237  -0.00671  -0.00410  -0.01068   3.80997
   R19        3.85070   0.00213  -0.01285  -0.00481  -0.01779   3.83291
   R20        4.30118   0.00149   0.00788   0.01932   0.02720   4.32837
   R21        2.05144  -0.00002  -0.00017  -0.00006  -0.00023   2.05121
   R22        2.05213   0.00002   0.00012  -0.00043  -0.00032   2.05181
   R23        2.05310   0.00006   0.00010   0.00038   0.00048   2.05358
   R24        2.87976  -0.00024   0.00028   0.00041   0.00069   2.88045
   R25        2.04999  -0.00002  -0.00002  -0.00004  -0.00006   2.04993
   R26        2.88424  -0.00043  -0.00054  -0.00042  -0.00096   2.88328
   R27        2.90543   0.00013  -0.00095   0.00076  -0.00018   2.90525
   R28        2.05509  -0.00015  -0.00034  -0.00015  -0.00049   2.05460
   R29        2.05225   0.00001  -0.00005  -0.00104  -0.00110   2.05116
   R30        2.04943   0.00002   0.00009  -0.00008   0.00001   2.04944
   R31        2.44616   0.00054   0.00397   0.00275   0.00672   2.45288
   R32        1.81656   0.00010  -0.00027  -0.00029  -0.00057   1.81599
   R33        2.78137   0.00359   0.00094   0.00036   0.00130   2.78267
   R34        2.85207   0.00084   0.00171  -0.00191  -0.00020   2.85188
   R35        2.05482   0.00005   0.00021  -0.00076  -0.00055   2.05427
   R36        1.90312   0.00018   0.00024   0.00086   0.00110   1.90421
   R37        1.90919  -0.00018  -0.00015  -0.00064  -0.00079   1.90840
   R38        2.30141  -0.00330  -0.00349  -0.00188  -0.00537   2.29604
   R39        1.81455   0.00004   0.00044   0.00011   0.00055   1.81510
    A1        2.01160  -0.00117   0.00890   0.04353   0.05263   2.06422
    A2        1.95296   0.00140   0.00604   0.00624   0.01238   1.96534
    A3        1.90031  -0.00047  -0.00478  -0.01020  -0.01481   1.88550
    A4        1.88702  -0.00033  -0.00617  -0.02563  -0.03243   1.85459
    A5        1.83461   0.00109  -0.00347  -0.01127  -0.01501   1.81960
    A6        1.86874  -0.00052  -0.00191  -0.00684  -0.00906   1.85969
    A7        1.97531  -0.00029  -0.00237  -0.00034  -0.00281   1.97250
    A8        1.96780   0.00004   0.00300   0.00704   0.01002   1.97783
    A9        1.81397   0.00003  -0.00070  -0.00971  -0.01041   1.80355
   A10        1.94456   0.00028   0.00108   0.00594   0.00698   1.95154
   A11        1.86737  -0.00004  -0.00075  -0.00363  -0.00440   1.86296
   A12        1.88492  -0.00002  -0.00056  -0.00121  -0.00172   1.88320
   A13        1.94138   0.00000   0.00034   0.00037   0.00071   1.94209
   A14        1.90768   0.00007  -0.00030  -0.00058  -0.00088   1.90681
   A15        1.95259  -0.00004   0.00055   0.00036   0.00091   1.95350
   A16        1.88275  -0.00004  -0.00042  -0.00027  -0.00070   1.88206
   A17        1.89096   0.00001  -0.00017   0.00011  -0.00006   1.89090
   A18        1.88637   0.00001  -0.00004  -0.00002  -0.00005   1.88632
   A19        1.97342  -0.00046  -0.00086  -0.00893  -0.00980   1.96362
   A20        1.94183   0.00004   0.00106   0.00470   0.00576   1.94759
   A21        1.91436   0.00006  -0.00114   0.00114  -0.00003   1.91433
   A22        1.88508   0.00019   0.00192   0.00659   0.00853   1.89361
   A23        1.86834   0.00016  -0.00139  -0.00491  -0.00634   1.86200
   A24        1.87691   0.00003   0.00039   0.00157   0.00195   1.87886
   A25        2.15384   0.00038  -0.00652  -0.01229  -0.01887   2.13497
   A26        1.98605  -0.00032   0.00699   0.01112   0.01805   2.00410
   A27        2.14274  -0.00004  -0.00055   0.00058  -0.00004   2.14271
   A28        1.90009   0.00123   0.00429   0.00216   0.00626   1.90635
   A29        1.92100  -0.00131   0.00181  -0.00392  -0.00484   1.91617
   A30        2.00742   0.00045  -0.00955  -0.02818  -0.03829   1.96913
   A31        1.85123  -0.00014   0.00194   0.00976   0.01364   1.86487
   A32        1.93037  -0.00139  -0.00922  -0.00381  -0.01282   1.91755
   A33        1.84704   0.00107   0.01156   0.02738   0.03980   1.88684
   A34        1.66875   0.00039  -0.00087  -0.02755  -0.02745   1.64130
   A35        1.71551  -0.00426  -0.00461  -0.08024  -0.08280   1.63272
   A36        1.88709   0.00025   0.00100   0.00035   0.00134   1.88843
   A37        1.94364   0.00000   0.00118   0.00131   0.00250   1.94614
   A38        1.88470   0.00002  -0.00009  -0.00044  -0.00053   1.88417
   A39        1.95539  -0.00044  -0.00205   0.00066  -0.00139   1.95399
   A40        1.87503   0.00008  -0.00032  -0.00153  -0.00185   1.87318
   A41        1.91533   0.00011   0.00029  -0.00047  -0.00019   1.91515
   A42        1.88222   0.00035   0.00125   0.00186   0.00312   1.88533
   A43        1.88613  -0.00001   0.00018  -0.00157  -0.00139   1.88474
   A44        1.83942  -0.00022  -0.00016   0.00009  -0.00008   1.83935
   A45        1.95264  -0.00060  -0.00167  -0.00070  -0.00237   1.95027
   A46        1.93184  -0.00021  -0.00074   0.00039  -0.00035   1.93149
   A47        1.96553   0.00072   0.00129   0.00002   0.00131   1.96684
   A48        1.96030   0.00000   0.00000   0.00230   0.00230   1.96260
   A49        1.95867   0.00002   0.00010  -0.00363  -0.00353   1.95513
   A50        1.91208  -0.00001   0.00020   0.00008   0.00028   1.91236
   A51        1.88754   0.00003  -0.00041  -0.00083  -0.00123   1.88630
   A52        1.86497  -0.00006  -0.00027   0.00048   0.00021   1.86518
   A53        1.87607   0.00002   0.00037   0.00178   0.00215   1.87822
   A54        1.93565  -0.00003  -0.00233  -0.00195  -0.00428   1.93137
   A55        2.01524  -0.00399  -0.00209  -0.00617  -0.00825   2.00700
   A56        1.97734  -0.00339   0.00402   0.00058   0.00463   1.98196
   A57        1.89160   0.00175  -0.00188   0.00145  -0.00044   1.89115
   A58        1.86260   0.00796   0.00502   0.00754   0.01259   1.87519
   A59        1.87781  -0.00075  -0.00271  -0.00053  -0.00324   1.87457
   A60        1.82791  -0.00134  -0.00291  -0.00271  -0.00563   1.82228
   A61        1.95892   0.01218   0.00611   0.01153   0.01446   1.97338
   A62        1.93111  -0.00380  -0.01139  -0.02495  -0.03250   1.89861
   A63        1.83793  -0.00318   0.01085   0.02363   0.03739   1.87531
   A64        1.94738  -0.00515  -0.00898  -0.00316  -0.01759   1.92979
   A65        1.92417  -0.00262   0.00321   0.00067   0.00032   1.92449
   A66        1.85857   0.00217   0.00070  -0.00713  -0.00071   1.85785
   A67        2.01392  -0.00211  -0.00374  -0.00441  -0.00815   2.00577
   A68        2.14175  -0.00205   0.00092  -0.00024   0.00069   2.14244
   A69        2.12705   0.00416   0.00271   0.00459   0.00731   2.13436
   A70        1.91649   0.00024   0.00262  -0.00080   0.00181   1.91831
   A71        3.38426  -0.00387  -0.00549  -0.10779  -0.11024   3.27402
   A72        3.20514  -0.00203  -0.01080  -0.18938  -0.20168   3.00346
    D1       -1.36447  -0.00031   0.01802   0.05890   0.07719  -1.28728
    D2        0.86260  -0.00015   0.02006   0.07292   0.09325   0.95585
    D3        2.89927  -0.00014   0.02045   0.06916   0.08984   2.98911
    D4        2.75330  -0.00009   0.01392   0.05369   0.06737   2.82067
    D5       -1.30282   0.00007   0.01596   0.06771   0.08343  -1.21939
    D6        0.73386   0.00008   0.01635   0.06395   0.08002   0.81387
    D7        0.69114   0.00000   0.01574   0.06490   0.08065   0.77179
    D8        2.91822   0.00017   0.01778   0.07892   0.09670   3.01492
    D9       -1.32830   0.00018   0.01817   0.07515   0.09329  -1.23500
   D10       -2.31662   0.00068  -0.04543  -0.16062  -0.20588  -2.52250
   D11        0.85982  -0.00005  -0.04316  -0.14207  -0.18512   0.67470
   D12       -0.11697   0.00140  -0.03573  -0.14080  -0.17680  -0.29377
   D13        3.05947   0.00067  -0.03347  -0.12224  -0.15604   2.90344
   D14        1.87444   0.00119  -0.04214  -0.16534  -0.20730   1.66714
   D15       -1.23230   0.00045  -0.03988  -0.14679  -0.18654  -1.41884
   D16       -1.42132   0.00066   0.01246   0.27202   0.28437  -1.13695
   D17        0.60087   0.00046   0.01834   0.28280   0.30167   0.90254
   D18        2.68477   0.00119   0.02807   0.29619   0.32349   3.00827
   D19        2.62826   0.00141   0.00117   0.23046   0.23183   2.86009
   D20       -1.63274   0.00122   0.00705   0.24123   0.24914  -1.38361
   D21        0.45116   0.00195   0.01678   0.25462   0.27096   0.72212
   D22        0.65955   0.00056   0.00887   0.25882   0.26760   0.92715
   D23        2.68174   0.00036   0.01475   0.26960   0.28490   2.96664
   D24       -1.51754   0.00109   0.02447   0.28299   0.30672  -1.21082
   D25       -0.89284   0.00005   0.00372   0.01699   0.02070  -0.87214
   D26       -2.96996   0.00005   0.00422   0.01747   0.02169  -2.94828
   D27        1.22461   0.00002   0.00412   0.01764   0.02176   1.24637
   D28       -3.13201   0.00001   0.00067   0.00253   0.00320  -3.12881
   D29        1.07405   0.00001   0.00118   0.00301   0.00419   1.07824
   D30       -1.01455  -0.00002   0.00107   0.00318   0.00426  -1.01029
   D31        1.09461  -0.00010   0.00120   0.00290   0.00411   1.09871
   D32       -0.98252  -0.00010   0.00171   0.00338   0.00509  -0.97742
   D33       -3.07112  -0.00012   0.00161   0.00355   0.00516  -3.06596
   D34        0.94068   0.00001   0.01661   0.01731   0.03388   0.97456
   D35       -1.18427   0.00007   0.01394   0.01166   0.02558  -1.15869
   D36        3.02448  -0.00004   0.01353   0.00606   0.01957   3.04405
   D37       -3.09933  -0.00013   0.01680   0.02776   0.04457  -3.05475
   D38        1.05891  -0.00007   0.01413   0.02212   0.03628   1.09518
   D39       -1.01553  -0.00018   0.01372   0.01652   0.03027  -0.98526
   D40       -1.05337  -0.00004   0.01616   0.02599   0.04213  -1.01124
   D41        3.10486   0.00002   0.01349   0.02034   0.03383   3.13870
   D42        1.03043  -0.00008   0.01308   0.01474   0.02782   1.05825
   D43        3.10334   0.00034  -0.00243  -0.02700  -0.02951   3.07383
   D44       -0.00366  -0.00039  -0.00002  -0.00829  -0.00823  -0.01188
   D45        1.22661   0.00143   0.10715  -0.12660  -0.01520   1.21141
   D46       -0.93455   0.00058   0.11558  -0.10483   0.01427  -0.92028
   D47       -2.93209   0.00083   0.11169  -0.12927  -0.01729  -2.94938
   D48       -2.43995  -0.00051  -0.09411   0.04742  -0.04796  -2.48791
   D49        1.62579  -0.00067  -0.08949   0.15630   0.05915   1.68494
   D50       -0.40951   0.00108  -0.08069   0.11255   0.03375  -0.37576
   D51        1.58784   0.00026  -0.07704   0.10198   0.02424   1.61208
   D52       -0.62961   0.00011  -0.07242   0.21086   0.13134  -0.49827
   D53       -2.66490   0.00185  -0.06362   0.16711   0.10594  -2.55896
   D54       -0.38725  -0.00001  -0.08810   0.10454   0.01909  -0.36817
   D55       -2.60470  -0.00016  -0.08347   0.21342   0.12619  -2.47851
   D56        1.64319   0.00158  -0.07468   0.16967   0.10079   1.74398
   D57        2.52459  -0.00192  -0.20185   0.25034   0.04995   2.57454
   D58        0.33679  -0.00137  -0.18603   0.26500   0.08679   0.42358
   D59       -1.66475  -0.00038  -0.18706   0.27240   0.08369  -1.58106
   D60       -1.04182  -0.00004  -0.00629  -0.00211  -0.00840  -1.05022
   D61       -3.11367   0.00011  -0.00631  -0.00096  -0.00727  -3.12094
   D62        0.96196  -0.00022  -0.00616  -0.00075  -0.00691   0.95505
   D63        3.12533  -0.00006  -0.00697  -0.00395  -0.01092   3.11441
   D64        1.05349   0.00009  -0.00699  -0.00280  -0.00979   1.04369
   D65       -1.15407  -0.00023  -0.00685  -0.00259  -0.00944  -1.16351
   D66        1.04407   0.00006  -0.00546  -0.00214  -0.00760   1.03647
   D67       -1.02778   0.00020  -0.00548  -0.00099  -0.00647  -1.03425
   D68        3.04785  -0.00012  -0.00533  -0.00078  -0.00611   3.04174
   D69       -3.11590   0.00010   0.00507  -0.01403  -0.00897  -3.12487
   D70        1.03622   0.00005   0.00553  -0.01196  -0.00643   1.02979
   D71       -1.04627   0.00002   0.00487  -0.01194  -0.00707  -1.05334
   D72       -1.04638   0.00016   0.00573  -0.01315  -0.00742  -1.05380
   D73        3.10575   0.00011   0.00619  -0.01108  -0.00489   3.10086
   D74        1.02326   0.00008   0.00553  -0.01106  -0.00552   1.01773
   D75        1.14274  -0.00003   0.00443  -0.01318  -0.00875   1.13399
   D76       -0.98832  -0.00008   0.00489  -0.01111  -0.00622  -0.99454
   D77       -3.07081  -0.00011   0.00422  -0.01108  -0.00685  -3.07766
   D78       -3.13617  -0.00240  -0.01095  -0.02757  -0.03852   3.10849
   D79       -0.98070   0.00241  -0.00223  -0.02176  -0.02400  -1.00469
   D80        1.03991  -0.00008  -0.00471  -0.02385  -0.02856   1.01135
   D81        1.11654  -0.00258  -0.01198  -0.03000  -0.04198   1.07457
   D82       -3.01116   0.00223  -0.00325  -0.02419  -0.02745  -3.03862
   D83       -0.99056  -0.00026  -0.00573  -0.02628  -0.03201  -1.02257
   D84       -1.08383  -0.00217  -0.01016  -0.02940  -0.03955  -1.12339
   D85        1.07164   0.00264  -0.00144  -0.02359  -0.02503   1.04662
   D86        3.09225   0.00015  -0.00392  -0.02567  -0.02959   3.06266
   D87        3.09409   0.00006  -0.00203   0.00840   0.00637   3.10046
   D88       -0.01535   0.00004   0.00100   0.01027   0.01126  -0.00409
   D89        2.57031   0.00075   0.03225  -0.05258  -0.01995   2.55036
   D90       -1.53401   0.00106   0.01504  -0.07924  -0.06519  -1.59920
   D91        0.52740  -0.00117   0.01231  -0.08967  -0.07678   0.45063
   D92        0.35556   0.00164   0.02425  -0.05502  -0.03036   0.32520
   D93        2.53443   0.00195   0.00705  -0.08168  -0.07561   2.45882
   D94       -1.68735  -0.00028   0.00432  -0.09211  -0.08719  -1.77454
   D95       -1.59830  -0.00018   0.02651  -0.05517  -0.02827  -1.62657
   D96        0.58056   0.00013   0.00930  -0.08183  -0.07351   0.50705
   D97        2.64197  -0.00210   0.00658  -0.09226  -0.08509   2.55688
   D98        0.75190   0.00019  -0.02462   0.01722  -0.00740   0.74449
   D99       -2.42155   0.00008  -0.02768   0.01528  -0.01241  -2.43395
   D100       2.98901  -0.00121  -0.02036   0.01550  -0.00485   2.98416
   D101      -0.18444  -0.00132  -0.02341   0.01355  -0.00985  -0.19429
   D102      -1.30612   0.00070  -0.02262   0.01687  -0.00575  -1.31187
   D103       1.80362   0.00059  -0.02568   0.01492  -0.01076   1.79286
         Item               Value     Threshold  Converged?
 Maximum Force            0.012175     0.000450     NO 
 RMS     Force            0.001542     0.000300     NO 
 Maximum Displacement     1.353543     0.001800     NO 
 RMS     Displacement     0.411683     0.001200     NO 
 Predicted change in Energy=-2.637579D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 09:10:25 2021, MaxMem=  4294967296 cpu:       202.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.845271    0.065125    0.332521
      2          6           0       -4.147093   -0.731898    0.524812
      3          6           0       -5.394547    0.065849    0.158080
      4          1           0       -5.394293    1.040622    0.637923
      5          1           0       -6.274923   -0.470978    0.496514
      6          1           0       -5.480867    0.212531   -0.911442
      7          6           0       -4.126112   -2.094146   -0.155740
      8          1           0       -3.287802   -2.705538    0.163881
      9          1           0       -4.091415   -2.000099   -1.237111
     10          1           0       -5.026849   -2.643351    0.098004
     11          6           0       -2.352920    0.305816   -1.080694
     12          8           0       -1.178364    0.323080   -1.361186
     13          7           0       -1.713497   -0.515053    1.069431
     14          1           0       -1.893203   -0.449469    2.059233
     15          1           0       -1.631144   -1.498149    0.851236
     16         29           0        0.042641    0.373269    0.631556
     17          1           0        4.710773   -0.960045   -0.420135
     18          1           0        5.261126    1.138790    0.779760
     19          1           0        4.413761    2.074559   -0.446277
     20          6           0        4.949813    1.147722   -0.260388
     21          6           0        4.107789   -0.076033   -0.602177
     22          1           0        3.094350    0.784825   -2.336774
     23          6           0        3.691578   -0.083669   -2.070057
     24          1           0        3.126026   -0.973456   -2.328092
     25          8           0        2.819478   -2.535094   -0.004786
     26          6           0        2.910200   -0.195025    0.354485
     27          1           0        5.842520    1.161696   -0.876521
     28          7           0        1.965594    0.933809    0.312200
     29          6           0        2.110806   -1.461052    0.165621
     30          8           0        0.896709   -1.474876    0.210701
     31          1           0        2.252174   -3.306912   -0.081924
     32          1           0        4.575318   -0.062842   -2.698345
     33         17           0       -0.507192    2.338837    1.671031
     34          1           0       -4.184661   -0.895812    1.600709
     35          1           0       -2.998893    1.063333    0.736279
     36          8           0       -3.292513    0.556791   -1.953896
     37          1           0       -2.900621    0.756990   -2.807666
     38          1           0        3.289517   -0.263708    1.370915
     39          1           0        2.217498    1.631945    0.993774
     40          1           0        2.002990    1.387626   -0.589196
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.538493   0.000000
     3  C    2.555238   1.525463   0.000000
     4  H    2.746339   2.170283   1.086476   0.000000
     5  H    3.475171   2.143955   1.085257   1.755118   0.000000
     6  H    2.918139   2.175712   1.082979   1.758909   1.755007
     7  C    2.557617   1.522929   2.524478   3.473464   2.770830
     8  H    2.810844   2.182637   3.481235   4.323856   3.745236
     9  H    2.877807   2.171591   2.812980   3.802530   3.179840
    10  H    3.485702   2.147042   2.734698   3.741414   2.536869
    11  C    1.515757   2.621746   3.292968   3.569809   4.298034
    12  O    2.390348   3.671963   4.488935   4.720738   5.482380
    13  N    1.469883   2.503202   3.836423   4.019277   4.597476
    14  H    2.037836   2.741210   4.017381   4.061789   4.652099
    15  H    2.046215   2.650225   4.133977   4.544465   4.769235
    16  Cu   2.919659   4.334357   5.466416   5.477741   6.375155
    17  H    7.662328   8.911047  10.173706  10.355411  11.034716
    18  H    8.189411   9.595782  10.727584  10.656815  11.651266
    19  H    7.572180   9.061315  10.030109   9.921817  11.027991
    20  C    7.892205   9.322189  10.409196  10.383592  11.366081
    21  C    7.017025   8.357232   9.533757   9.647504  10.448149
    22  H    6.551504   7.932692   8.877083   8.998407   9.868528
    23  C    6.965983   8.282409   9.356528   9.547263  10.298953
    24  H    6.619207   7.816372   8.936519   9.243895   9.828974
    25  O    6.242139   7.215615   8.617520   8.981362   9.339166
    26  C    5.761390   7.079734   8.311165   8.400701   9.190365
    27  H    8.839794  10.263615  11.337679  11.339055  12.303791
    28  N    4.888707   6.339142   7.412746   7.367866   8.361431
    29  C    5.188427   6.310466   7.659100   7.925147   8.450455
    30  O    4.048315   5.107897   6.477384   6.788738   7.247193
    31  H    6.125875   6.924554   8.360949   8.825401   9.004916
    32  H    8.016712   9.322919  10.371785  10.570783  11.318190
    33  Cl   3.525335   4.898174   5.598369   5.161050   6.522367
    34  H    2.079823   1.088960   2.114189   2.477891   2.401859
    35  H    1.087676   2.141480   2.658656   2.397527   3.625462
    36  O    2.381064   2.921475   3.019936   3.371809   3.994445
    37  H    3.215979   3.856927   3.936114   4.262738   4.879696
    38  H    6.230731   7.499216   8.774539   8.811760   9.606563
    39  H    5.340768   6.805563   7.816282   7.643014   8.763034
    40  H    5.109228   6.599766   7.551760   7.506400   8.553188
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.779785   0.000000
     8  H    3.805388   1.085689   0.000000
     9  H    2.632939   1.086007   1.762446   0.000000
    10  H    3.062870   1.085052   1.741405   1.752525   0.000000
    11  C    3.133911   3.124031   3.389871   2.892071   4.151724
    12  O    4.327357   3.998162   3.993506   3.728059   5.073439
    13  N    4.318137   3.132937   2.845467   3.630426   4.056060
    14  H    4.704730   3.549219   3.259926   4.254701   4.298753
    15  H    4.566599   2.755736   2.162120   3.265897   3.661920
    16  Cu   5.737230   4.907797   4.559564   5.120079   5.923208
    17  H   10.270630   8.913284   8.207620   8.900993   9.895619
    18  H   10.913685   9.972325   9.393739  10.069280  10.982341
    19  H   10.079047   9.507469   9.084917   9.463947  10.567878
    20  C   10.492737   9.638106   9.104171   9.623231  10.678692
    21  C    9.597980   8.489359   7.886439   8.445834   9.514357
    22  H    8.711683   8.073441   7.692059   7.784618   9.145185
    23  C    9.250073   8.295957   7.783085   8.058627   9.341489
    24  H    8.802958   7.653011   7.095579   7.371275   8.668556
    25  O    8.790176   6.961210   6.111986   7.040262   7.847747
    26  C    8.495803   7.305935   6.689861   7.403654   8.310044
    27  H   11.363151  10.511596   9.969991  10.431205  11.557303
    28  N    7.580720   6.818825   6.392576   6.906196   7.857240
    29  C    7.848212   6.277200   5.540192   6.381675   7.235228
    30  O    6.691787   5.074102   4.361978   5.220479   6.038756
    31  H    8.536656   6.492980   5.577940   6.579007   7.311420
    32  H   10.217421   9.290098   8.775240   9.000023  10.328611
    33  Cl   5.993979   6.007081   5.953908   6.334849   6.908250
    34  H    3.036359   2.127099   2.478697   3.046534   2.453833
    35  H    3.098232   3.469294   3.823022   3.804273   4.273115
    36  O    2.448288   3.309943   3.889446   2.773033   4.178412
    37  H    3.248041   4.082097   4.579203   3.389126   4.952382
    38  H    9.074997   7.789270   7.119030   8.018416   8.743280
    39  H    8.056636   7.446242   7.057677   7.613867   8.459380
    40  H    7.582401   7.062331   6.731538   7.002731   8.132629
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207707   0.000000
    13  N    2.388666   2.626163   0.000000
    14  H    3.262045   3.578700   1.008119   0.000000
    15  H    2.740001   2.901154   1.010381   1.621007   0.000000
    16  Cu   2.945345   2.337603   2.016152   2.542174   2.520321
    17  H    7.206560   6.100322   6.609695   7.072514   6.490443
    18  H    7.882184   6.834915   7.173874   7.439357   7.379833
    19  H    7.022743   5.930987   6.822518   7.240587   7.140635
    20  C    7.396731   6.280633   6.995208   7.399901   7.179508
    21  C    6.489650   5.355259   6.072428   6.575292   6.088528
    22  H    5.610699   4.406934   6.033846   6.761956   6.140494
    23  C    6.137303   4.938044   6.265565   6.955186   6.234265
    24  H    5.762933   4.598227   5.930790   6.686991   5.745789
    25  O    5.998504   5.098208   5.077634   5.551520   4.649307
    26  C    5.478231   4.464115   4.689578   5.103292   4.750653
    27  H    8.242539   7.087382   7.980702   8.429467   8.118840
    28  N    4.580840   3.613542   4.025955   4.455996   4.375101
    29  C    4.959836   4.041399   4.041915   4.543254   3.804423
    30  O    3.924112   3.163764   2.910644   3.500305   2.607847
    31  H    5.937696   5.155768   4.984640   5.471169   4.384355
    32  H    7.124127   5.919610   7.345054   8.039017   7.292447
    33  Cl   3.887400   3.702444   3.156229   3.137894   4.081397
    34  H    3.462529   4.392760   2.556147   2.379127   2.728548
    35  H    2.071836   2.874310   2.062653   2.293758   2.906054
    36  O    1.307021   2.208065   3.575283   4.367589   3.853789
    37  H    1.867075   2.290579   4.249616   5.114405   4.481605
    38  H    6.178336   5.269787   5.018387   5.231527   5.099687
    39  H    5.191411   4.334840   4.479736   4.729201   4.962846
    40  H    4.515068   3.442418   4.492606   5.056621   4.858958
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.967418   0.000000
    18  H    5.276417   2.479464   0.000000
    19  H    4.812776   3.049217   1.759789   0.000000
    20  C    5.047344   2.127285   1.085772   1.086708   0.000000
    21  C    4.271932   1.085453   2.171573   2.177836   1.524270
    22  H    4.277065   3.054652   3.812216   2.641636   2.808170
    23  C    4.563140   2.128153   3.475535   2.795740   2.524754
    24  H    4.481121   2.480303   4.321917   3.806558   3.478648
    25  O    4.071159   2.496055   4.480466   4.897505   4.262252
    26  C    2.936431   2.104128   2.736196   2.837768   2.518146
    27  H    6.044378   2.447636   1.755508   1.749223   1.084776
    28  N    2.028286   3.414529   3.334840   2.805373   3.046174
    29  C    2.803415   2.711816   4.130479   4.263633   3.879065
    30  O    2.078988   3.900012   5.118907   5.039819   4.850526
    31  H    4.351416   3.415682   5.436962   5.810804   5.210841
    32  H    5.641240   2.452256   3.743189   3.109082   2.747607
    33  Cl   2.290477   6.517881   5.958856   5.363639   5.909995
    34  H    4.518839   9.122318   9.697239   9.324491   9.543497
    35  H    3.120590   8.054210   8.260477   7.574197   8.011392
    36  O    4.223919   8.288897   8.998685   7.997700   8.435231
    37  H    4.542937   8.159769   8.923536   7.798226   8.262603
    38  H    3.390368   2.390129   2.490724   3.167587   2.722107
    39  H    2.538793   3.864450   3.090740   2.663312   3.045151
    40  H    2.522326   3.587789   3.542796   2.510801   2.974800
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.185626   0.000000
    23  C    1.525766   1.087245   0.000000
    24  H    2.178992   1.758587   1.085426   0.000000
    25  O    2.839649   4.066397   3.321955   2.816103   0.000000
    26  C    1.537394   2.869998   2.549775   2.801563   2.369226
    27  H    2.148611   3.134774   2.757175   3.747702   4.854375
    28  N    2.538674   2.883288   3.112784   3.457658   3.586487
    29  C    2.548673   3.503327   3.065008   2.736243   1.298006
    30  O    3.595632   4.052839   3.866342   3.415662   2.206250
    31  H    3.761988   4.747201   4.051400   3.354684   0.960982
    32  H    2.147714   1.744287   1.084517   1.751214   4.055893
    33  Cl   5.683056   5.607902   6.123230   6.337550   6.134355
    34  H    8.619134   8.444662   8.727498   8.299858   7.370402
    35  H    7.320830   6.829995   7.345307   7.145174   6.881228
    36  O    7.549310   6.402391   7.014357   6.609034   7.121462
    37  H    7.394317   6.013500   6.686393   6.288474   7.170320
    38  H    2.144267   3.858039   3.469056   3.770029   2.696791
    39  H    3.006235   3.546693   3.808320   4.318371   4.327091
    40  H    2.563717   2.146733   2.684955   3.140011   4.049188
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.457537   0.000000
    28  N    1.472526   4.061470   0.000000
    29  C    1.509147   4.678734   2.403733   0.000000
    30  O    2.390155   5.709169   2.637154   1.215013   0.000000
    31  H    3.210498   5.787091   4.268627   1.867743   2.297667
    32  H    3.479922   2.534627   4.106988   4.028785   4.897811
    33  Cl   4.453350   6.942228   3.152015   4.853796   4.318323
    34  H    7.237488  10.531589   6.544724   6.481657   5.299788
    35  H    6.053645   8.987846   4.984251   5.727757   4.679151
    36  O    6.660894   9.218214   5.738033   6.144909   5.134465
    37  H    6.683650   8.963014   5.783155   6.234946   5.339614
    38  H    1.087073   3.687895   2.075499   2.067782   2.922080
    39  H    2.055807   4.106084   1.007666   3.203724   3.465548
    40  H    2.053862   3.856888   1.009883   2.948956   3.171374
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.771441   0.000000
    33  Cl   6.523913   7.119790   0.000000
    34  H    7.076546   9.793515   4.898130   0.000000
    35  H    6.880567   8.392471   2.951143   2.447761   0.000000
    36  O    7.012563   7.927226   4.906505   3.942233   2.753151
    37  H    7.106072   7.521551   5.318785   4.879988   3.558518
    38  H    3.528160   4.272295   4.612842   7.504378   6.458165
    39  H    5.054764   4.697165   2.895222   6.909816   5.253604
    40  H    4.728436   3.628944   3.509195   6.949590   5.184678
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960512   0.000000
    38  H    7.419616   7.537915   0.000000
    39  H    6.340736   6.435187   2.210195   0.000000
    40  H    5.531279   5.418922   2.867767   1.616014   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.90D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.733807    0.156952    0.107984
      2          6           0       -4.059635   -0.479127    0.560249
      3          6           0       -5.273699    0.093600   -0.164366
      4          1           0       -5.270329    1.179828   -0.141334
      5          1           0       -6.178378   -0.246506    0.329258
      6          1           0       -5.314989   -0.225196   -1.198536
      7          6           0       -4.042642   -2.001429    0.519989
      8          1           0       -3.231306   -2.423619    1.104977
      9          1           0       -3.963754   -2.373396   -0.497276
     10          1           0       -4.964640   -2.388471    0.941246
     11          6           0       -2.181521   -0.224123   -1.251163
     12          8           0       -0.996838   -0.331514   -1.459851
     13          7           0       -1.644858   -0.061692    1.070762
     14          1           0       -1.861471    0.416794    1.931247
     15          1           0       -1.576082   -1.045187    1.291848
     16         29           0        0.146435    0.551593    0.377930
     17          1           0        4.820994   -1.119082    0.197404
     18          1           0        5.371006    1.288102    0.422558
     19          1           0        4.593188    1.621183   -1.120463
     20          6           0        5.100723    0.857741   -0.536941
     21          6           0        4.245485   -0.392569   -0.367553
     22          1           0        3.319894   -0.341700   -2.346860
     23          6           0        3.886700   -1.018337   -1.712041
     24          1           0        3.311865   -1.931635   -1.595412
     25          8           0        2.880193   -2.363736    1.153657
     26          6           0        3.009180   -0.091484    0.495277
     27          1           0        6.016841    0.606577   -1.060759
     28          7           0        2.092428    0.917278   -0.061767
     29          6           0        2.189626   -1.315631    0.822881
     30          8           0        0.974689   -1.304474    0.815195
     31          1           0        2.299200   -3.093655    1.384205
     32          1           0        4.794487   -1.268394   -2.250159
     33         17           0       -0.399360    2.774393    0.464844
     34          1           0       -4.142741   -0.172781    1.601921
     35          1           0       -2.880669    1.232846    0.045346
     36          8           0       -3.080538   -0.362167   -2.189788
     37          1           0       -2.651306   -0.543094   -3.029794
     38          1           0        3.346985    0.274441    1.461566
     39          1           0        2.333146    1.837103    0.271953
     40          1           0        2.175049    0.947421   -1.067813
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5891248      0.1782752      0.1628530
 Leave Link  202 at Sun Jul 25 09:10:26 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2149.5226605573 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2757
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.94D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     184
 GePol: Fraction of low-weight points (<1% of avg)   =       6.67%
 GePol: Cavity surface area                          =    369.141 Ang**2
 GePol: Cavity volume                                =    399.564 Ang**3
 Leave Link  301 at Sun Jul 25 09:10:26 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.75D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   589   589   589   589   589 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 09:10:32 2021, MaxMem=  4294967296 cpu:        65.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 09:10:33 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999962    0.005083    0.002885    0.006478 Ang=   1.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7537 S= 0.5019
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76308076135    
 Leave Link  401 at Sun Jul 25 09:10:51 2021, MaxMem=  4294967296 cpu:       156.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22803147.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for    137.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.39D-15 for   2348   1378.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for    157.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.69D-12 for   2168   1948.
 E= -2904.76192698464    
 DIIS: error= 9.31D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.76192698464     IErMin= 1 ErrMin= 9.31D-03
 ErrMax= 9.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-01 BMatP= 9.29D-01
 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.31D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.473 Goal=   None    Shift=    0.000
 Gap=     0.471 Goal=   None    Shift=    0.000
 GapD=    0.471 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.27D-03 MaxDP=9.14D-01              OVMax= 1.03D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.95D-03    CP:  9.18D-01
 E= -2905.09414687885     Delta-E=       -0.332219894204 Rises=F Damp=F
 DIIS: error= 1.85D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09414687885     IErMin= 2 ErrMin= 1.85D-03
 ErrMax= 1.85D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-02 BMatP= 9.29D-01
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02
 Coeff-Com: -0.765D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.751D-01 0.108D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.314 Goal=   None    Shift=    0.000
 RMSDP=1.09D-03 MaxDP=1.13D-01 DE=-3.32D-01 OVMax= 2.80D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.89D-04    CP:  9.08D-01  1.04D+00
 E= -2905.10350937429     Delta-E=       -0.009362495446 Rises=F Damp=F
 DIIS: error= 3.29D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10350937429     IErMin= 2 ErrMin= 1.85D-03
 ErrMax= 3.29D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-02 BMatP= 3.01D-02
 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.29D-02
 Coeff-Com: -0.603D-01 0.549D+00 0.511D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.583D-01 0.531D+00 0.527D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.48D-04 MaxDP=4.79D-02 DE=-9.36D-03 OVMax= 1.52D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.43D-04    CP:  9.09D-01  1.04D+00  9.69D-01
 E= -2905.10707034836     Delta-E=       -0.003560974066 Rises=F Damp=F
 DIIS: error= 1.38D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10707034836     IErMin= 4 ErrMin= 1.38D-03
 ErrMax= 1.38D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-03 BMatP= 2.53D-02
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02
 Coeff-Com: -0.173D-01 0.100D+00 0.246D+00 0.671D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.171D-01 0.988D-01 0.243D+00 0.675D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.61D-04 MaxDP=3.41D-02 DE=-3.56D-03 OVMax= 4.14D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.19D-04    CP:  9.09D-01  1.04D+00  1.07D+00  1.10D+00
 E= -2905.10740807482     Delta-E=       -0.000337726458 Rises=F Damp=F
 DIIS: error= 6.00D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10740807482     IErMin= 5 ErrMin= 6.00D-04
 ErrMax= 6.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-04 BMatP= 2.59D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.00D-03
 Coeff-Com:  0.145D-02-0.461D-01 0.368D-01 0.362D+00 0.646D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.145D-02-0.458D-01 0.365D-01 0.360D+00 0.648D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.52D-05 MaxDP=1.33D-02 DE=-3.38D-04 OVMax= 3.04D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.59D-05    CP:  9.11D-01  1.04D+00  1.09D+00  1.17D+00  9.05D-01
 E= -2905.10751580286     Delta-E=       -0.000107728045 Rises=F Damp=F
 DIIS: error= 3.89D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10751580286     IErMin= 6 ErrMin= 3.89D-04
 ErrMax= 3.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-05 BMatP= 5.41D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.89D-03
 Coeff-Com:  0.206D-02-0.305D-01-0.120D-02 0.115D+00 0.333D+00 0.581D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.206D-02-0.304D-01-0.120D-02 0.114D+00 0.332D+00 0.583D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.74D-05 MaxDP=6.38D-03 DE=-1.08D-04 OVMax= 2.38D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.09D-05    CP:  9.10D-01  1.04D+00  1.09D+00  1.16D+00  8.37D-01
                    CP:  1.07D+00
 E= -2905.10755612951     Delta-E=       -0.000040326648 Rises=F Damp=F
 DIIS: error= 3.61D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10755612951     IErMin= 7 ErrMin= 3.61D-04
 ErrMax= 3.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-05 BMatP= 8.79D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03
 Coeff-Com:  0.735D-04 0.783D-02-0.120D-01-0.100D+00-0.145D+00 0.123D+00
 Coeff-Com:  0.113D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.732D-04 0.780D-02-0.119D-01-0.999D-01-0.145D+00 0.122D+00
 Coeff:      0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=2.68D-03 DE=-4.03D-05 OVMax= 4.43D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  9.10D-01  1.04D+00  1.10D+00  1.16D+00  9.14D-01
                    CP:  1.22D+00  1.34D+00
 E= -2905.10761135378     Delta-E=       -0.000055224270 Rises=F Damp=F
 DIIS: error= 3.06D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10761135378     IErMin= 8 ErrMin= 3.06D-04
 ErrMax= 3.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 3.10D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03
 Coeff-Com: -0.105D-02 0.184D-01-0.367D-02-0.840D-01-0.222D+00-0.244D+00
 Coeff-Com:  0.275D+00 0.126D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.105D-02 0.183D-01-0.366D-02-0.837D-01-0.221D+00-0.243D+00
 Coeff:      0.274D+00 0.126D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.06D-05 MaxDP=2.12D-03 DE=-5.52D-05 OVMax= 5.56D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  9.10D-01  1.04D+00  1.10D+00  1.17D+00  9.45D-01
                    CP:  1.42D+00  1.68D+00  1.90D+00
 E= -2905.10766697695     Delta-E=       -0.000055623169 Rises=F Damp=F
 DIIS: error= 2.34D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10766697695     IErMin= 9 ErrMin= 2.34D-04
 ErrMax= 2.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 2.05D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03
 Coeff-Com: -0.411D-03-0.196D-02 0.102D-01 0.771D-01 0.839D-01-0.212D+00
 Coeff-Com: -0.113D+01 0.437D+00 0.174D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.410D-03-0.196D-02 0.102D-01 0.769D-01 0.837D-01-0.212D+00
 Coeff:     -0.113D+01 0.436D+00 0.174D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.11D-05 MaxDP=2.21D-03 DE=-5.56D-05 OVMax= 9.14D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.53D-05    CP:  9.10D-01  1.04D+00  1.10D+00  1.18D+00  9.32D-01
                    CP:  1.56D+00  2.04D+00  3.00D+00  2.37D+00
 E= -2905.10772726321     Delta-E=       -0.000060286258 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10772726321     IErMin=10 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-06 BMatP= 1.23D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
 Coeff-Com:  0.444D-03-0.104D-01 0.584D-02 0.568D-01 0.147D+00 0.516D-01
 Coeff-Com: -0.366D+00-0.611D+00 0.396D+00 0.133D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.443D-03-0.104D-01 0.583D-02 0.568D-01 0.147D+00 0.515D-01
 Coeff:     -0.365D+00-0.610D+00 0.395D+00 0.133D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.49D-05 MaxDP=2.65D-03 DE=-6.03D-05 OVMax= 6.08D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  9.10D-01  1.04D+00  1.10D+00  1.18D+00  9.28D-01
                    CP:  1.56D+00  2.40D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2905.10774351111     Delta-E=       -0.000016247907 Rises=F Damp=F
 DIIS: error= 2.81D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10774351111     IErMin=11 ErrMin= 2.81D-05
 ErrMax= 2.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 3.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-03-0.214D-02 0.713D-04 0.230D-02 0.187D-01 0.417D-01
 Coeff-Com:  0.836D-01-0.193D+00-0.166D+00 0.277D+00 0.938D+00
 Coeff:      0.163D-03-0.214D-02 0.713D-04 0.230D-02 0.187D-01 0.417D-01
 Coeff:      0.836D-01-0.193D+00-0.166D+00 0.277D+00 0.938D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.56D-06 MaxDP=6.73D-04 DE=-1.62D-05 OVMax= 9.79D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.23D-06    CP:  9.10D-01  1.04D+00  1.10D+00  1.17D+00  9.20D-01
                    CP:  1.54D+00  2.43D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.18D+00
 E= -2905.10774432822     Delta-E=       -0.000000817102 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10774432822     IErMin=12 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 4.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-04 0.119D-02-0.776D-03-0.878D-02-0.184D-01-0.307D-02
 Coeff-Com:  0.781D-01 0.584D-01-0.102D+00-0.169D+00 0.272D+00 0.892D+00
 Coeff:     -0.355D-04 0.119D-02-0.776D-03-0.878D-02-0.184D-01-0.307D-02
 Coeff:      0.781D-01 0.584D-01-0.102D+00-0.169D+00 0.272D+00 0.892D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=2.39D-04 DE=-8.17D-07 OVMax= 3.77D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.79D-07    CP:  9.10D-01  1.04D+00  1.10D+00  1.17D+00  9.19D-01
                    CP:  1.54D+00  2.46D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.21D+00  1.19D+00
 E= -2905.10774450231     Delta-E=       -0.000000174094 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10774450231     IErMin=13 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 1.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-04 0.465D-03-0.216D-04-0.142D-02-0.326D-02-0.115D-01
 Coeff-Com: -0.989D-02 0.424D-01 0.238D-01-0.754D-01-0.114D+00 0.194D+00
 Coeff-Com:  0.954D+00
 Coeff:     -0.315D-04 0.465D-03-0.216D-04-0.142D-02-0.326D-02-0.115D-01
 Coeff:     -0.989D-02 0.424D-01 0.238D-01-0.754D-01-0.114D+00 0.194D+00
 Coeff:      0.954D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=2.87D-04 DE=-1.74D-07 OVMax= 2.31D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.87D-07    CP:  9.10D-01  1.04D+00  1.10D+00  1.17D+00  9.20D-01
                    CP:  1.54D+00  2.49D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.23D+00  1.19D+00  1.32D+00
 E= -2905.10774460456     Delta-E=       -0.000000102248 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10774460456     IErMin=14 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 6.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.250D-04-0.684D-03 0.328D-03 0.464D-02 0.958D-02 0.390D-02
 Coeff-Com: -0.364D-01-0.333D-01 0.428D-01 0.911D-01-0.105D+00-0.482D+00
 Coeff-Com: -0.193D+00 0.170D+01
 Coeff:      0.250D-04-0.684D-03 0.328D-03 0.464D-02 0.958D-02 0.390D-02
 Coeff:     -0.364D-01-0.333D-01 0.428D-01 0.911D-01-0.105D+00-0.482D+00
 Coeff:     -0.193D+00 0.170D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.40D-06 MaxDP=1.88D-04 DE=-1.02D-07 OVMax= 3.72D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.00D-07    CP:  9.10D-01  1.04D+00  1.10D+00  1.17D+00  9.23D-01
                    CP:  1.54D+00  2.50D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.22D+00  1.23D+00  1.88D+00  2.05D+00
 E= -2905.10774474934     Delta-E=       -0.000000144784 Rises=F Damp=F
 DIIS: error= 9.29D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10774474934     IErMin=15 ErrMin= 9.29D-06
 ErrMax= 9.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 4.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.312D-04-0.534D-03 0.680D-04 0.239D-02 0.400D-02 0.127D-01
 Coeff-Com:  0.159D-02-0.445D-01-0.129D-01 0.919D-01 0.530D-01-0.372D+00
 Coeff-Com: -0.983D+00 0.700D+00 0.155D+01
 Coeff:      0.312D-04-0.534D-03 0.680D-04 0.239D-02 0.400D-02 0.127D-01
 Coeff:      0.159D-02-0.445D-01-0.129D-01 0.919D-01 0.530D-01-0.372D+00
 Coeff:     -0.983D+00 0.700D+00 0.155D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=3.12D-04 DE=-1.45D-07 OVMax= 5.43D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.61D-07    CP:  9.10D-01  1.04D+00  1.10D+00  1.17D+00  9.25D-01
                    CP:  1.54D+00  2.50D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.21D+00  1.26D+00  2.69D+00  3.00D+00  2.21D+00
 E= -2905.10774489249     Delta-E=       -0.000000143146 Rises=F Damp=F
 DIIS: error= 4.76D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10774489249     IErMin=16 ErrMin= 4.76D-06
 ErrMax= 4.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 2.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-05 0.230D-03-0.207D-03-0.219D-02-0.504D-02 0.465D-02
 Coeff-Com:  0.284D-01-0.268D-02-0.383D-01-0.856D-02 0.914D-01 0.111D+00
 Coeff-Com: -0.395D+00-0.750D+00 0.842D+00 0.112D+01
 Coeff:     -0.286D-05 0.230D-03-0.207D-03-0.219D-02-0.504D-02 0.465D-02
 Coeff:      0.284D-01-0.268D-02-0.383D-01-0.856D-02 0.914D-01 0.111D+00
 Coeff:     -0.395D+00-0.750D+00 0.842D+00 0.112D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=2.84D-04 DE=-1.43D-07 OVMax= 4.38D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.26D-07    CP:  9.10D-01  1.04D+00  1.10D+00  1.17D+00  9.26D-01
                    CP:  1.54D+00  2.51D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.20D+00  1.25D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00
 E= -2905.10774494675     Delta-E=       -0.000000054260 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10774494675     IErMin=17 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 1.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.766D-05 0.220D-03-0.144D-03-0.148D-02-0.314D-02-0.425D-03
 Coeff-Com:  0.109D-01 0.847D-02-0.133D-01-0.233D-01 0.277D-01 0.155D+00
 Coeff-Com:  0.108D+00-0.547D+00-0.793D-01 0.519D+00 0.839D+00
 Coeff:     -0.766D-05 0.220D-03-0.144D-03-0.148D-02-0.314D-02-0.425D-03
 Coeff:      0.109D-01 0.847D-02-0.133D-01-0.233D-01 0.277D-01 0.155D+00
 Coeff:      0.108D+00-0.547D+00-0.793D-01 0.519D+00 0.839D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.75D-07 MaxDP=1.41D-04 DE=-5.43D-08 OVMax= 1.49D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.80D-07    CP:  9.10D-01  1.04D+00  1.10D+00  1.17D+00  9.26D-01
                    CP:  1.55D+00  2.51D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.19D+00  1.27D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.81D+00  1.24D+00
 E= -2905.10774495320     Delta-E=       -0.000000006456 Rises=F Damp=F
 DIIS: error= 8.46D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10774495320     IErMin=18 ErrMin= 8.46D-07
 ErrMax= 8.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-10 BMatP= 3.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-05 0.254D-04-0.497D-04-0.804D-05-0.258D-03-0.803D-04
 Coeff-Com: -0.229D-02 0.305D-02 0.202D-02-0.496D-02-0.853D-02 0.317D-01
 Coeff-Com:  0.138D+00 0.326D-02-0.243D+00-0.122D+00 0.223D+00 0.981D+00
 Coeff:     -0.143D-05 0.254D-04-0.497D-04-0.804D-05-0.258D-03-0.803D-04
 Coeff:     -0.229D-02 0.305D-02 0.202D-02-0.496D-02-0.853D-02 0.317D-01
 Coeff:      0.138D+00 0.326D-02-0.243D+00-0.122D+00 0.223D+00 0.981D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.70D-07 MaxDP=7.02D-05 DE=-6.46D-09 OVMax= 4.10D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  9.10D-01  1.04D+00  1.10D+00  1.17D+00  9.26D-01
                    CP:  1.55D+00  2.50D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.19D+00  1.27D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.94D+00  1.27D+00  1.35D+00
 E= -2905.10774495389     Delta-E=       -0.000000000690 Rises=F Damp=F
 DIIS: error= 2.32D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10774495389     IErMin=19 ErrMin= 2.32D-07
 ErrMax= 2.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-11 BMatP= 9.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.637D-06-0.236D-04 0.109D-04 0.201D-03 0.301D-03 0.271D-03
 Coeff-Com: -0.166D-02-0.891D-03 0.182D-02 0.324D-02-0.651D-02-0.241D-01
 Coeff-Com: -0.618D-02 0.960D-01-0.641D-02-0.101D+00-0.133D+00 0.666D-01
 Coeff-Com:  0.111D+01
 Coeff:      0.637D-06-0.236D-04 0.109D-04 0.201D-03 0.301D-03 0.271D-03
 Coeff:     -0.166D-02-0.891D-03 0.182D-02 0.324D-02-0.651D-02-0.241D-01
 Coeff:     -0.618D-02 0.960D-01-0.641D-02-0.101D+00-0.133D+00 0.666D-01
 Coeff:      0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=2.86D-05 DE=-6.90D-10 OVMax= 9.45D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.46D-08    CP:  9.10D-01  1.04D+00  1.10D+00  1.17D+00  9.26D-01
                    CP:  1.55D+00  2.50D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.19D+00  1.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.96D+00  1.30D+00  1.40D+00  1.30D+00
 E= -2905.10774495404     Delta-E=       -0.000000000145 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10774495404     IErMin=20 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 8.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-06-0.827D-05 0.111D-04 0.509D-04 0.119D-03 0.194D-04
 Coeff-Com: -0.236D-03-0.511D-03 0.446D-03 0.128D-02-0.146D-02-0.948D-02
 Coeff-Com: -0.155D-01 0.211D-01 0.242D-01-0.773D-02-0.498D-01-0.885D-01
 Coeff-Com:  0.263D+00 0.863D+00
 Coeff:      0.259D-06-0.827D-05 0.111D-04 0.509D-04 0.119D-03 0.194D-04
 Coeff:     -0.236D-03-0.511D-03 0.446D-03 0.128D-02-0.146D-02-0.948D-02
 Coeff:     -0.155D-01 0.211D-01 0.242D-01-0.773D-02-0.498D-01-0.885D-01
 Coeff:      0.263D+00 0.863D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.94D-08 MaxDP=3.09D-06 DE=-1.45D-10 OVMax= 2.16D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10774495421     Delta-E=       -0.000000000170 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10774495421     IErMin=20 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-12 BMatP= 2.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.376D-05-0.120D-05-0.415D-04-0.519D-04-0.716D-04 0.353D-03
 Coeff-Com:  0.169D-03-0.353D-03-0.690D-03 0.136D-02 0.514D-02 0.909D-05
 Coeff-Com: -0.215D-01 0.382D-02 0.243D-01 0.269D-01-0.262D-01-0.252D+00
 Coeff-Com:  0.907D-01 0.115D+01
 Coeff:      0.376D-05-0.120D-05-0.415D-04-0.519D-04-0.716D-04 0.353D-03
 Coeff:      0.169D-03-0.353D-03-0.690D-03 0.136D-02 0.514D-02 0.909D-05
 Coeff:     -0.215D-01 0.382D-02 0.243D-01 0.269D-01-0.262D-01-0.252D+00
 Coeff:      0.907D-01 0.115D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.91D-08 MaxDP=2.54D-06 DE=-1.70D-10 OVMax= 2.90D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.87D-08    CP:  1.00D+00
 E= -2905.10774495428     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10774495428     IErMin=20 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-12 BMatP= 9.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.489D-05 0.562D-05-0.644D-05 0.152D-04-0.141D-03 0.165D-03
 Coeff-Com:  0.732D-05-0.368D-03 0.353D-03 0.395D-02 0.924D-02-0.443D-02
 Coeff-Com: -0.167D-01-0.382D-02 0.202D-01 0.611D-01-0.101D+00-0.554D+00
 Coeff-Com: -0.190D+00 0.178D+01
 Coeff:     -0.489D-05 0.562D-05-0.644D-05 0.152D-04-0.141D-03 0.165D-03
 Coeff:      0.732D-05-0.368D-03 0.353D-03 0.395D-02 0.924D-02-0.443D-02
 Coeff:     -0.167D-01-0.382D-02 0.202D-01 0.611D-01-0.101D+00-0.554D+00
 Coeff:     -0.190D+00 0.178D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.98D-08 MaxDP=2.43D-06 DE=-7.37D-11 OVMax= 4.82D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.00D+00  1.71D+00
 E= -2905.10774495418     Delta-E=        0.000000000106 Rises=F Damp=F
 DIIS: error= 7.17D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10774495428     IErMin=20 ErrMin= 7.17D-08
 ErrMax= 7.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-12 BMatP= 6.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-04 0.691D-05 0.129D-04-0.187D-03 0.422D-04 0.201D-03
 Coeff-Com:  0.139D-03-0.948D-03-0.189D-02 0.234D-02 0.111D-01-0.557D-02
 Coeff-Com: -0.146D-01-0.115D-01 0.248D-01 0.139D+00-0.134D+00-0.759D+00
 Coeff-Com:  0.224D+00 0.153D+01
 Coeff:      0.154D-04 0.691D-05 0.129D-04-0.187D-03 0.422D-04 0.201D-03
 Coeff:      0.139D-03-0.948D-03-0.189D-02 0.234D-02 0.111D-01-0.557D-02
 Coeff:     -0.146D-01-0.115D-01 0.248D-01 0.139D+00-0.134D+00-0.759D+00
 Coeff:      0.224D+00 0.153D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.53D-08 MaxDP=3.00D-06 DE= 1.06D-10 OVMax= 5.01D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.00D+00  1.87D+00  2.40D+00
 E= -2905.10774495416     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 4.18D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10774495428     IErMin=20 ErrMin= 4.18D-08
 ErrMax= 4.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 3.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-05-0.407D-05-0.261D-04 0.105D-04 0.101D-03 0.104D-03
 Coeff-Com: -0.717D-03-0.234D-02-0.195D-02 0.760D-02 0.270D-02-0.660D-02
 Coeff-Com: -0.127D-01-0.613D-02 0.109D+00 0.152D+00-0.254D+00-0.671D+00
 Coeff-Com:  0.578D+00 0.111D+01
 Coeff:     -0.259D-05-0.407D-05-0.261D-04 0.105D-04 0.101D-03 0.104D-03
 Coeff:     -0.717D-03-0.234D-02-0.195D-02 0.760D-02 0.270D-02-0.660D-02
 Coeff:     -0.127D-01-0.613D-02 0.109D+00 0.152D+00-0.254D+00-0.671D+00
 Coeff:      0.578D+00 0.111D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=1.76D-06 DE= 1.55D-11 OVMax= 3.42D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.99D-09    CP:  1.00D+00  1.99D+00  3.00D+00  1.62D+00
 E= -2905.10774495434     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 1.99D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10774495434     IErMin=20 ErrMin= 1.99D-08
 ErrMax= 1.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-13 BMatP= 1.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.928D-05 0.407D-04-0.560D-05-0.515D-04-0.477D-04 0.385D-03
 Coeff-Com:  0.506D-03-0.162D-02-0.298D-02 0.271D-02 0.444D-02 0.210D-02
 Coeff-Com: -0.866D-02-0.421D-01 0.421D-01 0.269D+00-0.596D-01-0.574D+00
 Coeff-Com: -0.168D-01 0.139D+01
 Coeff:     -0.928D-05 0.407D-04-0.560D-05-0.515D-04-0.477D-04 0.385D-03
 Coeff:      0.506D-03-0.162D-02-0.298D-02 0.271D-02 0.444D-02 0.210D-02
 Coeff:     -0.866D-02-0.421D-01 0.421D-01 0.269D+00-0.596D-01-0.574D+00
 Coeff:     -0.168D-01 0.139D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.21D-09 MaxDP=1.49D-06 DE=-1.76D-10 OVMax= 1.62D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.05D-09    CP:  1.00D+00  2.14D+00  3.00D+00  1.74D+00  1.62D+00
 E= -2905.10774495430     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 9.32D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10774495434     IErMin=20 ErrMin= 9.32D-09
 ErrMax= 9.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 3.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-04-0.525D-05-0.405D-04-0.453D-04 0.291D-03 0.902D-03
 Coeff-Com:  0.349D-03-0.324D-02-0.306D-03 0.330D-02 0.464D-02-0.125D-02
 Coeff-Com: -0.451D-01-0.259D-01 0.147D+00 0.159D+00-0.306D+00-0.298D+00
 Coeff-Com:  0.331D+00 0.103D+01
 Coeff:      0.174D-04-0.525D-05-0.405D-04-0.453D-04 0.291D-03 0.902D-03
 Coeff:      0.349D-03-0.324D-02-0.306D-03 0.330D-02 0.464D-02-0.125D-02
 Coeff:     -0.451D-01-0.259D-01 0.147D+00 0.159D+00-0.306D+00-0.298D+00
 Coeff:      0.331D+00 0.103D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.02D-09 MaxDP=4.47D-07 DE= 3.64D-11 OVMax= 5.28D-07

 Error on total polarization charges =  0.01675
 SCF Done:  E(UBHandHLYP) =  -2905.10774495     A.U. after   26 cycles
            NFock= 26  Conv=0.30D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900727686277D+03 PE=-1.117338295688D+04 EE= 3.218024865087D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 Leave Link  502 at Sun Jul 25 09:34:53 2021, MaxMem=  4294967296 cpu:     13916.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11532041D+03


 **** Warning!!: The largest beta MO coefficient is  0.11487354D+03

 Leave Link  801 at Sun Jul 25 09:34:53 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 09:34:59 2021, MaxMem=  4294967296 cpu:        56.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 09:35:00 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 10:02:16 2021, MaxMem=  4294967296 cpu:     14464.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.90D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+01 4.60D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.61D-01 1.72D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.22D-03 8.13D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.69D-05 6.15D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 6.08D-07 6.56D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 6.31D-09 4.60D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 6.07D-11 4.13D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 5.81D-13 3.85D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.51D-14 5.48D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.04D-15 1.93D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   870 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.65 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 12:10:20 2021, MaxMem=  4294967296 cpu:     77532.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Sun Jul 25 12:11:05 2021, MaxMem=  4294967296 cpu:       451.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 12:11:05 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 12:26:30 2021, MaxMem=  4294967296 cpu:      9239.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.43739154D+00-3.01872246D+00 6.57886763D-01
 Polarizability= 2.42955528D+02-2.38274422D+00 2.13635172D+02
                -1.80810770D+00-1.14371494D+00 1.93352040D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000051715    0.000677985   -0.000349202
      2        6          -0.000290805    0.000478614   -0.000128392
      3        6           0.000205981   -0.000065131    0.000003893
      4        1           0.000004827   -0.000130394   -0.000074931
      5        1          -0.000115840    0.000043963    0.000007112
      6        1           0.000096231    0.000041103   -0.000157626
      7        6          -0.000732985   -0.000834917   -0.000016061
      8        1           0.000663289   -0.000298446   -0.000557231
      9        1           0.000234676    0.000176683   -0.000144991
     10        1          -0.000162668    0.000108316   -0.000156317
     11        6           0.001048531    0.001097080   -0.000652584
     12        8          -0.000835368    0.000480452    0.001510948
     13        7          -0.000019608   -0.000011684   -0.000297352
     14        1          -0.000125884   -0.000100492    0.000306311
     15        1           0.000723922   -0.000010257    0.001392392
     16       29           0.000997680   -0.001446273    0.002400952
     17        1           0.000100452    0.000038662    0.000040726
     18        1          -0.000073150   -0.000091288    0.000164519
     19        1          -0.000060930   -0.000021293    0.000025480
     20        6           0.000032229   -0.000122851   -0.000139459
     21        6           0.000028388   -0.000241515   -0.000064231
     22        1           0.000013229    0.000189094   -0.000024826
     23        6          -0.000050957    0.000290903    0.000200510
     24        1          -0.000078444   -0.000200416   -0.000345941
     25        8          -0.000359920    0.000430085    0.000072486
     26        6           0.000342415    0.000040018   -0.000444905
     27        1          -0.000024052   -0.000050463   -0.000023824
     28        7           0.000877357   -0.001534234   -0.002242615
     29        6           0.000610756   -0.000535670    0.000406508
     30        8          -0.000549714    0.001603935    0.000214998
     31        1          -0.000047925   -0.000233104    0.000154298
     32        1          -0.000000303   -0.000040165   -0.000013966
     33       17          -0.000470644    0.000110350   -0.000614853
     34        1          -0.000556809   -0.000357814   -0.000368464
     35        1           0.000319239   -0.000018231    0.000066517
     36        8          -0.001233620   -0.000351932   -0.000403464
     37        1           0.000037315   -0.000098145    0.000166741
     38        1           0.000573159    0.000000912    0.000075302
     39        1          -0.000855280    0.000232708   -0.000486685
     40        1          -0.000213054    0.000753853    0.000498226
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002400952 RMS     0.000571622
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 12:26:31 2021, MaxMem=  4294967296 cpu:         6.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006301067 RMS     0.000900943
 Search for a local minimum.
 Step number   8 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .90094D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  6.88D-04 DEPred=-2.64D-03 R=-2.61D-01
 Trust test=-2.61D-01 RLast= 1.10D+00 DXMaxT set to 3.57D-01
 ITU= -1  0  1  1  1  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.58848.
 Iteration  1 RMS(Cart)=  0.22675893 RMS(Int)=  0.00943501
 Iteration  2 RMS(Cart)=  0.02571021 RMS(Int)=  0.00033154
 Iteration  3 RMS(Cart)=  0.00021561 RMS(Int)=  0.00031903
 Iteration  4 RMS(Cart)=  0.00000012 RMS(Int)=  0.00031903
 ITry= 1 IFail=0 DXMaxC= 8.11D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.90733   0.00078   0.00752   0.00000   0.00752   2.91485
    R2        2.86437  -0.00072  -0.00013   0.00000  -0.00013   2.86424
    R3        2.77768   0.00210   0.00486   0.00000   0.00486   2.78254
    R4        2.05541  -0.00004  -0.00186   0.00000  -0.00186   2.05355
    R5        2.88271  -0.00015  -0.00080   0.00000  -0.00080   2.88190
    R6        2.87792   0.00115   0.00415   0.00000   0.00415   2.88207
    R7        2.05784  -0.00029  -0.00097   0.00000  -0.00097   2.05687
    R8        2.05314  -0.00015  -0.00037   0.00000  -0.00037   2.05278
    R9        2.05084   0.00007   0.00016   0.00000   0.00016   2.05100
   R10        2.04653   0.00016   0.00018   0.00000   0.00018   2.04672
   R11        2.05166   0.00051   0.00116   0.00000   0.00116   2.05282
   R12        2.05226   0.00017   0.00042   0.00000   0.00042   2.05267
   R13        2.05045   0.00004  -0.00034   0.00000  -0.00034   2.05011
   R14        2.28224  -0.00116  -0.00246   0.00000  -0.00246   2.27978
   R15        2.46991   0.00093   0.00230   0.00000   0.00230   2.47221
   R16        1.90507   0.00032   0.00022   0.00000   0.00022   1.90528
   R17        1.90934  -0.00023  -0.00027   0.00000  -0.00027   1.90908
   R18        3.80997   0.00035   0.00629   0.00000   0.00627   3.81624
   R19        3.83291   0.00067   0.01047   0.00000   0.01049   3.84339
   R20        4.32837  -0.00007  -0.01601   0.00000  -0.01601   4.31237
   R21        2.05121   0.00003   0.00014   0.00000   0.00014   2.05134
   R22        2.05181   0.00014   0.00019   0.00000   0.00019   2.05200
   R23        2.05358   0.00000  -0.00028   0.00000  -0.00028   2.05330
   R24        2.88045  -0.00029  -0.00041   0.00000  -0.00041   2.88005
   R25        2.04993  -0.00001   0.00003   0.00000   0.00003   2.04996
   R26        2.88328   0.00020   0.00056   0.00000   0.00056   2.88384
   R27        2.90525  -0.00001   0.00011   0.00000   0.00011   2.90536
   R28        2.05460   0.00015   0.00029   0.00000   0.00029   2.05489
   R29        2.05116   0.00028   0.00064   0.00000   0.00064   2.05180
   R30        2.04944   0.00001  -0.00001   0.00000  -0.00001   2.04943
   R31        2.45288  -0.00041  -0.00395   0.00000  -0.00395   2.44892
   R32        1.81599   0.00021   0.00033   0.00000   0.00033   1.81633
   R33        2.78267  -0.00049  -0.00076   0.00000  -0.00076   2.78191
   R34        2.85188  -0.00097   0.00012   0.00000   0.00012   2.85199
   R35        2.05427   0.00027   0.00032   0.00000   0.00032   2.05459
   R36        1.90421  -0.00038  -0.00065   0.00000  -0.00065   1.90357
   R37        1.90840  -0.00012   0.00047   0.00000   0.00047   1.90887
   R38        2.29604   0.00054   0.00316   0.00000   0.00316   2.29920
   R39        1.81510  -0.00015  -0.00032   0.00000  -0.00032   1.81478
    A1        2.06422  -0.00161  -0.03097   0.00000  -0.03102   2.03320
    A2        1.96534   0.00140  -0.00728   0.00000  -0.00731   1.95803
    A3        1.88550   0.00073   0.00872   0.00000   0.00866   1.89416
    A4        1.85459   0.00032   0.01909   0.00000   0.01928   1.87386
    A5        1.81960  -0.00022   0.00883   0.00000   0.00890   1.82850
    A6        1.85969  -0.00070   0.00533   0.00000   0.00541   1.86510
    A7        1.97250  -0.00014   0.00165   0.00000   0.00168   1.97418
    A8        1.97783  -0.00024  -0.00590   0.00000  -0.00590   1.97193
    A9        1.80355   0.00048   0.00613   0.00000   0.00613   1.80968
   A10        1.95154  -0.00006  -0.00411   0.00000  -0.00410   1.94744
   A11        1.86296  -0.00006   0.00259   0.00000   0.00260   1.86556
   A12        1.88320   0.00010   0.00101   0.00000   0.00100   1.88420
   A13        1.94209  -0.00001  -0.00042   0.00000  -0.00042   1.94167
   A14        1.90681   0.00018   0.00052   0.00000   0.00052   1.90732
   A15        1.95350  -0.00015  -0.00054   0.00000  -0.00054   1.95296
   A16        1.88206  -0.00006   0.00041   0.00000   0.00041   1.88247
   A17        1.89090   0.00002   0.00004   0.00000   0.00004   1.89094
   A18        1.88632   0.00001   0.00003   0.00000   0.00003   1.88635
   A19        1.96362   0.00059   0.00577   0.00000   0.00577   1.96939
   A20        1.94759  -0.00047  -0.00339   0.00000  -0.00339   1.94420
   A21        1.91433   0.00002   0.00002   0.00000   0.00003   1.91435
   A22        1.89361  -0.00033  -0.00502   0.00000  -0.00503   1.88858
   A23        1.86200   0.00008   0.00373   0.00000   0.00374   1.86574
   A24        1.87886   0.00012  -0.00115   0.00000  -0.00114   1.87771
   A25        2.13497  -0.00127   0.01111   0.00000   0.01112   2.14609
   A26        2.00410  -0.00012  -0.01062   0.00000  -0.01061   1.99350
   A27        2.14271   0.00139   0.00002   0.00000   0.00004   2.14274
   A28        1.90635  -0.00041  -0.00369   0.00000  -0.00351   1.90284
   A29        1.91617   0.00251   0.00285   0.00000   0.00352   1.91969
   A30        1.96913  -0.00177   0.02253   0.00000   0.02265   1.99178
   A31        1.86487  -0.00084  -0.00803   0.00000  -0.00855   1.85632
   A32        1.91755   0.00193   0.00755   0.00000   0.00752   1.92506
   A33        1.88684  -0.00136  -0.02342   0.00000  -0.02367   1.86317
   A34        1.64130   0.00093   0.01615   0.00000   0.01586   1.65716
   A35        1.63272   0.00208   0.04872   0.00000   0.04839   1.68111
   A36        1.88843   0.00007  -0.00079   0.00000  -0.00079   1.88764
   A37        1.94614  -0.00019  -0.00147   0.00000  -0.00147   1.94467
   A38        1.88417   0.00012   0.00031   0.00000   0.00031   1.88448
   A39        1.95399  -0.00003   0.00082   0.00000   0.00082   1.95481
   A40        1.87318   0.00007   0.00109   0.00000   0.00109   1.87427
   A41        1.91515  -0.00002   0.00011   0.00000   0.00011   1.91526
   A42        1.88533  -0.00004  -0.00183   0.00000  -0.00183   1.88350
   A43        1.88474   0.00009   0.00082   0.00000   0.00082   1.88556
   A44        1.83935   0.00002   0.00004   0.00000   0.00004   1.83939
   A45        1.95027  -0.00008   0.00140   0.00000   0.00140   1.95167
   A46        1.93149  -0.00020   0.00021   0.00000   0.00021   1.93170
   A47        1.96684   0.00022  -0.00077   0.00000  -0.00077   1.96607
   A48        1.96260  -0.00013  -0.00135   0.00000  -0.00135   1.96125
   A49        1.95513   0.00042   0.00208   0.00000   0.00208   1.95721
   A50        1.91236  -0.00007  -0.00017   0.00000  -0.00017   1.91220
   A51        1.88630  -0.00007   0.00073   0.00000   0.00073   1.88703
   A52        1.86518   0.00001  -0.00012   0.00000  -0.00012   1.86506
   A53        1.87822  -0.00018  -0.00127   0.00000  -0.00127   1.87695
   A54        1.93137   0.00015   0.00252   0.00000   0.00252   1.93389
   A55        2.00700   0.00141   0.00485   0.00000   0.00487   2.01186
   A56        1.98196   0.00198  -0.00272   0.00000  -0.00273   1.97923
   A57        1.89115  -0.00093   0.00026   0.00000   0.00027   1.89142
   A58        1.87519  -0.00343  -0.00741   0.00000  -0.00741   1.86777
   A59        1.87457   0.00064   0.00191   0.00000   0.00191   1.87648
   A60        1.82228   0.00021   0.00331   0.00000   0.00331   1.82559
   A61        1.97338  -0.00287  -0.00851   0.00000  -0.00779   1.96559
   A62        1.89861   0.00094   0.01912   0.00000   0.01839   1.91700
   A63        1.87531   0.00035  -0.02200   0.00000  -0.02271   1.85260
   A64        1.92979   0.00056   0.01035   0.00000   0.01135   1.94114
   A65        1.92449   0.00181  -0.00019   0.00000   0.00096   1.92545
   A66        1.85785  -0.00068   0.00042   0.00000  -0.00093   1.85692
   A67        2.00577   0.00150   0.00480   0.00000   0.00480   2.01056
   A68        2.14244   0.00111  -0.00040   0.00000  -0.00040   2.14204
   A69        2.13436  -0.00261  -0.00430   0.00000  -0.00430   2.13006
   A70        1.91831  -0.00020  -0.00107   0.00000  -0.00107   1.91724
   A71        3.27402   0.00300   0.06488   0.00000   0.06425   3.33827
   A72        3.00346   0.00630   0.11869   0.00000   0.11908   3.12254
    D1       -1.28728   0.00037  -0.04543   0.00000  -0.04551  -1.33279
    D2        0.95585  -0.00006  -0.05488   0.00000  -0.05495   0.90090
    D3        2.98911   0.00023  -0.05287   0.00000  -0.05294   2.93617
    D4        2.82067   0.00001  -0.03965   0.00000  -0.03958   2.78109
    D5       -1.21939  -0.00041  -0.04910   0.00000  -0.04902  -1.26841
    D6        0.81387  -0.00012  -0.04709   0.00000  -0.04701   0.76687
    D7        0.77179  -0.00040  -0.04746   0.00000  -0.04746   0.72433
    D8        3.01492  -0.00083  -0.05691   0.00000  -0.05691   2.95801
    D9       -1.23500  -0.00054  -0.05490   0.00000  -0.05490  -1.28990
   D10       -2.52250  -0.00084   0.12116   0.00000   0.12111  -2.40139
   D11        0.67470  -0.00081   0.10894   0.00000   0.10891   0.78361
   D12       -0.29377   0.00011   0.10404   0.00000   0.10411  -0.18965
   D13        2.90344   0.00014   0.09182   0.00000   0.09191   2.99535
   D14        1.66714  -0.00063   0.12199   0.00000   0.12194   1.78909
   D15       -1.41884  -0.00061   0.10978   0.00000   0.10974  -1.30910
   D16       -1.13695  -0.00159  -0.16735   0.00000  -0.16730  -1.30424
   D17        0.90254  -0.00141  -0.17753   0.00000  -0.17764   0.72490
   D18        3.00827  -0.00256  -0.19037   0.00000  -0.19021   2.81805
   D19        2.86009  -0.00077  -0.13643   0.00000  -0.13647   2.72362
   D20       -1.38361  -0.00058  -0.14661   0.00000  -0.14681  -1.53042
   D21        0.72212  -0.00174  -0.15945   0.00000  -0.15938   0.56273
   D22        0.92715  -0.00037  -0.15748   0.00000  -0.15744   0.76971
   D23        2.96664  -0.00018  -0.16766   0.00000  -0.16778   2.79886
   D24       -1.21082  -0.00133  -0.18050   0.00000  -0.18035  -1.39117
   D25       -0.87214  -0.00029  -0.01218   0.00000  -0.01218  -0.88432
   D26       -2.94828  -0.00033  -0.01276   0.00000  -0.01276  -2.96104
   D27        1.24637  -0.00038  -0.01281   0.00000  -0.01280   1.23357
   D28       -3.12881   0.00021  -0.00189   0.00000  -0.00189  -3.13069
   D29        1.07824   0.00018  -0.00247   0.00000  -0.00247   1.07578
   D30       -1.01029   0.00013  -0.00251   0.00000  -0.00251  -1.01280
   D31        1.09871   0.00017  -0.00242   0.00000  -0.00242   1.09629
   D32       -0.97742   0.00013  -0.00300   0.00000  -0.00300  -0.98042
   D33       -3.06596   0.00009  -0.00304   0.00000  -0.00304  -3.06900
   D34        0.97456   0.00000  -0.01994   0.00000  -0.01993   0.95463
   D35       -1.15869   0.00035  -0.01506   0.00000  -0.01505  -1.17374
   D36        3.04405   0.00049  -0.01152   0.00000  -0.01151   3.03254
   D37       -3.05475  -0.00045  -0.02623   0.00000  -0.02623  -3.08099
   D38        1.09518  -0.00010  -0.02135   0.00000  -0.02136   1.07382
   D39       -0.98526   0.00004  -0.01781   0.00000  -0.01782  -1.00308
   D40       -1.01124  -0.00051  -0.02479   0.00000  -0.02479  -1.03603
   D41        3.13870  -0.00016  -0.01991   0.00000  -0.01991   3.11878
   D42        1.05825  -0.00002  -0.01637   0.00000  -0.01638   1.04188
   D43        3.07383  -0.00002   0.01737   0.00000   0.01739   3.09122
   D44       -0.01188   0.00010   0.00484   0.00000   0.00482  -0.00706
   D45        1.21141  -0.00087   0.00895   0.00000   0.00799   1.21941
   D46       -0.92028  -0.00051  -0.00840   0.00000  -0.00919  -0.92947
   D47       -2.94938   0.00021   0.01017   0.00000   0.01020  -2.93918
   D48       -2.48791   0.00136   0.02822   0.00000   0.02875  -2.45916
   D49        1.68494   0.00002  -0.03481   0.00000  -0.03319   1.65174
   D50       -0.37576   0.00032  -0.01986   0.00000  -0.02045  -0.39621
   D51        1.61208   0.00053  -0.01426   0.00000  -0.01380   1.59828
   D52       -0.49827  -0.00081  -0.07729   0.00000  -0.07574  -0.57400
   D53       -2.55896  -0.00051  -0.06234   0.00000  -0.06299  -2.62195
   D54       -0.36817   0.00034  -0.01123   0.00000  -0.01165  -0.37982
   D55       -2.47851  -0.00100  -0.07426   0.00000  -0.07359  -2.55210
   D56        1.74398  -0.00071  -0.05931   0.00000  -0.06085   1.68313
   D57        2.57454  -0.00025  -0.02939   0.00000  -0.02990   2.54465
   D58        0.42358   0.00030  -0.05108   0.00000  -0.05276   0.37082
   D59       -1.58106   0.00045  -0.04925   0.00000  -0.04883  -1.62990
   D60       -1.05022   0.00003   0.00494   0.00000   0.00494  -1.04527
   D61       -3.12094  -0.00001   0.00428   0.00000   0.00428  -3.11666
   D62        0.95505  -0.00008   0.00407   0.00000   0.00407   0.95912
   D63        3.11441   0.00008   0.00643   0.00000   0.00643   3.12084
   D64        1.04369   0.00005   0.00576   0.00000   0.00576   1.04945
   D65       -1.16351  -0.00002   0.00555   0.00000   0.00555  -1.15796
   D66        1.03647   0.00003   0.00447   0.00000   0.00447   1.04094
   D67       -1.03425  -0.00001   0.00381   0.00000   0.00381  -1.03044
   D68        3.04174  -0.00008   0.00360   0.00000   0.00360   3.04533
   D69       -3.12487   0.00017   0.00528   0.00000   0.00528  -3.11959
   D70        1.02979   0.00004   0.00379   0.00000   0.00379   1.03357
   D71       -1.05334   0.00005   0.00416   0.00000   0.00416  -1.04918
   D72       -1.05380   0.00013   0.00437   0.00000   0.00437  -1.04943
   D73        3.10086   0.00000   0.00288   0.00000   0.00288   3.10373
   D74        1.01773   0.00002   0.00325   0.00000   0.00325   1.02098
   D75        1.13399  -0.00003   0.00515   0.00000   0.00515   1.13914
   D76       -0.99454  -0.00016   0.00366   0.00000   0.00366  -0.99088
   D77       -3.07766  -0.00015   0.00403   0.00000   0.00403  -3.07363
   D78        3.10849   0.00101   0.02267   0.00000   0.02267   3.13116
   D79       -1.00469  -0.00085   0.01412   0.00000   0.01412  -0.99057
   D80        1.01135  -0.00004   0.01681   0.00000   0.01681   1.02815
   D81        1.07457   0.00115   0.02470   0.00000   0.02470   1.09926
   D82       -3.03862  -0.00071   0.01615   0.00000   0.01616  -3.02246
   D83       -1.02257   0.00009   0.01884   0.00000   0.01884  -1.00374
   D84       -1.12339   0.00125   0.02328   0.00000   0.02327  -1.10011
   D85        1.04662  -0.00061   0.01473   0.00000   0.01473   1.06135
   D86        3.06266   0.00019   0.01741   0.00000   0.01741   3.08007
   D87        3.10046  -0.00025  -0.00375   0.00000  -0.00375   3.09671
   D88       -0.00409  -0.00004  -0.00663   0.00000  -0.00663  -0.01072
   D89        2.55036  -0.00006   0.01174   0.00000   0.01169   2.56205
   D90       -1.59920  -0.00047   0.03836   0.00000   0.03858  -1.56062
   D91        0.45063   0.00015   0.04518   0.00000   0.04503   0.49566
   D92        0.32520  -0.00093   0.01787   0.00000   0.01781   0.34301
   D93        2.45882  -0.00134   0.04449   0.00000   0.04470   2.50352
   D94       -1.77454  -0.00072   0.05131   0.00000   0.05115  -1.72338
   D95       -1.62657   0.00011   0.01663   0.00000   0.01658  -1.60999
   D96        0.50705  -0.00029   0.04326   0.00000   0.04347   0.55052
   D97        2.55688   0.00033   0.05008   0.00000   0.04992   2.60680
   D98        0.74449  -0.00003   0.00436   0.00000   0.00436   0.74886
   D99       -2.43395  -0.00015   0.00730   0.00000   0.00731  -2.42664
   D100       2.98416   0.00055   0.00285   0.00000   0.00284   2.98700
   D101      -0.19429   0.00043   0.00580   0.00000   0.00579  -0.18850
   D102      -1.31187  -0.00007   0.00339   0.00000   0.00339  -1.30849
   D103       1.79286  -0.00019   0.00633   0.00000   0.00633   1.79919
         Item               Value     Threshold  Converged?
 Maximum Force            0.006301     0.000450     NO 
 RMS     Force            0.000901     0.000300     NO 
 Maximum Displacement     0.811090     0.001800     NO 
 RMS     Displacement     0.240289     0.001200     NO 
 Predicted change in Energy=-3.185024D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 12:26:48 2021, MaxMem=  4294967296 cpu:       139.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.851788    0.128890    0.446898
      2          6           0       -4.061338   -0.828086    0.426807
      3          6           0       -5.370950   -0.130327    0.074969
      4          1           0       -5.524063    0.752481    0.689149
      5          1           0       -6.198427   -0.809026    0.255579
      6          1           0       -5.402447    0.168696   -0.965534
      7          6           0       -3.831338   -2.060403   -0.441812
      8          1           0       -2.933679   -2.607557   -0.168160
      9          1           0       -3.760757   -1.796570   -1.493145
     10          1           0       -4.664676   -2.746156   -0.331206
     11          6           0       -2.299452    0.548897   -0.900630
     12          8           0       -1.117706    0.610229   -1.135422
     13          7           0       -1.729519   -0.409854    1.233276
     14          1           0       -1.947365   -0.329780    2.214431
     15          1           0       -1.618745   -1.396381    1.045984
     16         29           0        0.048908    0.461093    0.837169
     17          1           0        4.603120   -1.037632   -0.440975
     18          1           0        5.293818    1.125546    0.542813
     19          1           0        4.383556    1.992857   -0.687686
     20          6           0        4.907374    1.066071   -0.470221
     21          6           0        4.011101   -0.152898   -0.653394
     22          1           0        2.902877    0.600959   -2.379089
     23          6           0        3.490882   -0.264733   -2.083687
     24          1           0        2.882311   -1.152005   -2.229558
     25          8           0        2.727848   -2.520245    0.256693
     26          6           0        2.881460   -0.157798    0.389507
     27          1           0        5.752340    1.004608   -1.147740
     28          7           0        1.943890    0.974055    0.305750
     29          6           0        2.053493   -1.419470    0.370422
     30          8           0        0.842960   -1.399062    0.490910
     31          1           0        2.144308   -3.283203    0.291396
     32          1           0        4.327794   -0.325818   -2.770723
     33         17           0       -0.493528    2.460407    1.794282
     34          1           0       -4.146367   -1.157445    1.460739
     35          1           0       -3.153938    1.057341    0.923951
     36          8           0       -3.213283    0.888935   -1.772856
     37          1           0       -2.794818    1.185421   -2.584789
     38          1           0        3.329449   -0.138975    1.379987
     39          1           0        2.257938    1.749869    0.866277
     40          1           0        1.887240    1.313080   -0.644100
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542472   0.000000
     3  C    2.559630   1.525038   0.000000
     4  H    2.754743   2.169466   1.086283   0.000000
     5  H    3.480845   2.144022   1.085343   1.755293   0.000000
     6  H    2.915889   2.175032   1.083076   1.758855   1.755176
     7  C    2.557798   1.525125   2.522432   3.472278   2.766841
     8  H    2.805913   2.189090   3.483687   4.328386   3.751380
     9  H    2.880519   2.171296   2.797869   3.790689   3.158404
    10  H    3.486818   2.148858   2.739774   3.744347   2.539524
    11  C    1.515688   2.600464   3.293515   3.600967   4.287514
    12  O    2.396344   3.629639   4.483699   4.771298   5.455538
    13  N    1.472455   2.502537   3.831427   4.005704   4.591989
    14  H    2.037777   2.812968   4.042031   4.036155   4.705136
    15  H    2.050793   2.583138   4.077353   4.471739   4.684358
    16  Cu   2.945625   4.327182   5.505052   5.582547   6.401613
    17  H    7.597680   8.710326  10.028533  10.346087  10.826396
    18  H    8.206913   9.557672  10.748646  10.825302  11.657477
    19  H    7.557238   8.973073  10.011990  10.079440  10.987204
    20  C    7.869180   9.210336  10.362072  10.500350  11.286345
    21  C    6.956241   8.172330   9.410308   9.671685  10.270890
    22  H    6.428469   7.643004   8.661027   8.969412   9.579314
    23  C    6.840195   7.978470   9.121948   9.486442   9.982542
    24  H    6.456314   7.441469   8.629657   9.100167   9.420899
    25  O    6.179517   6.998956   8.446020   8.887733   9.088820
    26  C    5.740698   6.975179   8.258448   8.459978   9.104196
    27  H    8.794360  10.106742  11.247696  11.427817  12.168788
    28  N    4.871628   6.270976   7.401338   7.481071   8.335420
    29  C    5.144419   6.143621   7.541322   7.889127   8.275265
    30  O    3.998467   4.937840   6.355736   6.723647   7.069982
    31  H    6.052069   6.675026   8.152703   8.674611   8.701957
    32  H    7.880751   8.991885  10.109491  10.497263  10.963271
    33  Cl   3.579497   5.041175   5.784219   5.426289   6.752975
    34  H    2.087694   1.088450   2.115404   2.478148   2.405152
    35  H    1.086690   2.150666   2.654519   2.401159   3.633037
    36  O    2.373952   2.916483   3.018092   3.379318   3.988572
    37  H    3.211017   3.837707   3.929627   4.284260   4.861077
    38  H    6.257004   7.483794   8.797733   8.925057   9.617364
    39  H    5.377057   6.839023   7.896913   7.847656   8.856128
    40  H    5.005094   6.412255   7.435174   7.551108   8.407780
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.776969   0.000000
     8  H    3.799764   1.086303   0.000000
     9  H    2.614535   1.086228   1.759928   0.000000
    10  H    3.072953   1.084870   1.744175   1.751823   0.000000
    11  C    3.126875   3.060333   3.301811   2.826252   4.095839
    12  O    4.310780   3.870035   3.819359   3.592544   4.949049
    13  N    4.319709   3.154025   2.871223   3.671823   4.064611
    14  H    4.722102   3.687823   3.440614   4.380181   4.438797
    15  H    4.562026   2.747732   2.161051   3.345975   3.605030
    16  Cu   5.749131   4.801046   4.395807   5.004094   5.819744
    17  H   10.091668   8.496243   7.703403   8.463893   9.424603
    18  H   10.844389   9.715361   9.062740   9.729812  10.720336
    19  H    9.958445   9.163725   8.658847   9.018778  10.220363
    20  C   10.360648   9.281203   8.664230   9.185727  10.304200
    21  C    9.424210   8.073858   7.381786   7.988030   9.060789
    22  H    8.435840   7.495701   7.017703   7.137021   8.524369
    23  C    8.973820   7.715899   7.101623   7.435156   8.702976
    24  H    8.484057   7.006732   6.339852   6.714769   7.943681
    25  O    8.650199   6.612283   5.678116   6.759263   7.419304
    26  C    8.400349   7.026568   6.334679   7.095704   8.010194
    27  H   11.187548  10.086600   9.458024   9.922949  11.101765
    28  N    7.498896   6.566586   6.069861   6.592070   7.610442
    29  C    7.739386   5.975095   5.154949   6.117238   6.883762
    30  O    6.601834   4.812110   4.019680   5.028787   5.729275
    31  H    8.393390   6.143385   5.143310   6.345428   6.858449
    32  H    9.908625   8.660487   8.044168   8.319854   9.626723
    33  Cl   6.079968   6.048042   5.957329   6.293157   7.001748
    34  H    3.036971   2.129384   2.495345   3.046737   2.450248
    35  H    3.068491   3.470520   3.830496   3.788851   4.280694
    36  O    2.441916   3.294278   3.857289   2.754978   4.171185
    37  H    3.233489   4.025183   4.499562   3.319186   4.902276
    38  H    9.046665   7.634639   6.907780   7.827742   8.580887
    39  H    8.033501   7.301270   6.856391   7.373520   8.340911
    40  H    7.385965   6.642548   6.232108   6.503128   7.713813
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206405   0.000000
    13  N    2.407817   2.650588   0.000000
    14  H    3.255710   3.576796   1.008233   0.000000
    15  H    2.834921   3.006004   1.010240   1.615827   0.000000
    16  Cu   2.922747   2.296595   2.019469   2.550968   2.504971
    17  H    7.097454   5.993792   6.580238   7.103597   6.407133
    18  H    7.750730   6.647531   7.222289   7.572782   7.375421
    19  H    6.840538   5.689992   6.843449   7.341491   7.107754
    20  C    7.238167   6.078805   7.009180   7.492877   7.138121
    21  C    6.354268   5.207626   6.048162   6.615061   6.010765
    22  H    5.408584   4.208548   5.960706   6.744743   6.013781
    23  C    5.965701   4.785797   6.186752   6.931997   6.097849
    24  H    5.613357   4.505856   5.814721   6.614444   5.572109
    25  O    6.002731   5.150353   5.027483   5.521639   4.558390
    26  C    5.385696   4.348403   4.694317   5.165025   4.713481
    27  H    8.068463   6.881367   7.977979   8.507070   8.056678
    28  N    4.431937   3.403339   4.033540   4.526027   4.342728
    29  C    4.943498   4.055089   4.009367   4.538135   3.733932
    30  O    3.950403   3.244445   2.854346   3.449609   2.523510
    31  H    5.987731   5.275922   4.914245   5.400237   4.276689
    32  H    6.941380   5.762279   7.261550   8.014325   7.146655
    33  Cl   3.765340   3.520784   3.175027   3.174163   4.086670
    34  H    3.449458   4.363200   2.540036   2.467527   2.572544
    35  H    2.077921   2.930387   2.068167   2.246166   2.896975
    36  O    1.308239   2.208040   3.595168   4.357324   3.963720
    37  H    1.867335   2.290025   4.272866   5.103580   4.607751
    38  H    6.112194   5.163892   5.068339   5.345791   5.116371
    39  H    5.033299   4.086630   4.549605   4.881294   4.995984
    40  H    4.263587   3.124915   4.424250   5.057112   4.742309
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.961922   0.000000
    18  H    5.295019   2.474721   0.000000
    19  H    4.843620   3.048432   1.759243   0.000000
    20  C    5.067539   2.125792   1.085870   1.086558   0.000000
    21  C    4.277585   1.085524   2.170414   2.178110   1.524055
    22  H    4.302211   3.054847   3.811733   2.643981   2.806798
    23  C    4.572243   2.129071   3.475911   2.800427   2.526016
    24  H    4.476055   2.484611   4.323037   3.810677   3.480806
    25  O    4.049944   2.490287   4.467423   4.899114   4.259155
    26  C    2.933731   2.104262   2.736777   2.835833   2.518196
    27  H    6.063366   2.447645   1.755801   1.749816   1.084794
    28  N    2.033837   3.417014   3.361721   2.824330   3.064773
    29  C    2.787962   2.702732   4.123898   4.265297   3.876754
    30  O    2.051972   3.890738   5.117273   5.042819   4.849754
    31  H    4.325311   3.409503   5.423992   5.814605   5.208721
    32  H    5.651988   2.451572   3.744220   3.117436   2.750560
    33  Cl   2.282007   6.573315   6.069712   5.492241   6.020123
    34  H    4.539695   8.954573   9.755600   9.343431   9.520653
    35  H    3.259029   8.150085   8.456625   7.764430   8.180986
    36  O    4.199663   8.159762   8.819812   7.752947   8.226378
    37  H    4.507907   8.016694   8.672457   7.468601   7.988078
    38  H    3.378858   2.397024   2.481656   3.151367   2.713899
    39  H    2.557656   3.870264   3.116244   2.644257   3.045212
    40  H    2.509881   3.597653   3.612300   2.587584   3.035203
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.185059   0.000000
    23  C    1.526064   1.087399   0.000000
    24  H    2.180980   1.759451   1.085767   0.000000
    25  O    2.842416   4.088998   3.338703   2.842074   0.000000
    26  C    1.537450   2.870766   2.549415   2.801419   2.371159
    27  H    2.148514   3.130271   2.757066   3.749450   4.852275
    28  N    2.542310   2.875277   3.104382   3.439266   3.581498
    29  C    2.546493   3.516162   3.069552   2.741964   1.295915
    30  O    3.591584   4.059586   3.863515   3.408949   2.205609
    31  H    3.765149   4.774268   4.070067   3.382581   0.961159
    32  H    2.147854   1.744328   1.084514   1.750676   4.067012
    33  Cl   5.754317   5.692990   6.191975   6.374723   6.127670
    34  H    8.486633   8.217548   8.466845   7.938553   7.110680
    35  H    7.435756   6.913997   7.412651   7.159757   6.916629
    36  O    7.384465   6.152874   6.809801   6.444398   7.144131
    37  H    7.200132   5.731285   6.470245   6.149759   7.232276
    38  H    2.144640   3.854882   3.469713   3.775576   2.700771
    39  H    3.000583   3.502619   3.779028   4.288928   4.338926
    40  H    2.580690   2.132797   2.670875   3.095237   4.026467
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.457783   0.000000
    28  N    1.472122   4.076500   0.000000
    29  C    1.509208   4.675728   2.396905   0.000000
    30  O    2.388829   5.706559   2.622597   1.216686   0.000000
    31  H    3.212659   5.785700   4.261996   1.867617   2.298542
    32  H    3.479535   2.536422   4.103334   4.029306   4.892256
    33  Cl   4.496547   7.055899   3.219624   4.854703   4.287246
    34  H    7.178940  10.462458   6.555038   6.300453   5.088450
    35  H    6.179662   9.144204   5.135851   5.792955   4.711331
    36  O    6.551134   8.988133   5.560960   6.136880   5.178095
    37  H    6.547580   8.669008   5.554750   6.246987   5.419678
    38  H    1.087244   3.683420   2.076678   2.070496   2.925903
    39  H    2.062833   4.101527   1.007325   3.214401   3.472582
    40  H    2.054336   3.909963   1.010130   2.919541   3.120014
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.784381   0.000000
    33  Cl   6.496606   7.200518   0.000000
    34  H    6.742314   9.508326   5.152022   0.000000
    35  H    6.878362   8.458135   3.131110   2.485626   0.000000
    36  O    7.097298   7.703194   4.753005   3.938839   2.702711
    37  H    7.255067   7.283543   5.108599   4.866416   3.529395
    38  H    3.532104   4.273171   4.641506   7.545305   6.608589
    39  H    5.067071   4.671246   2.989419   7.058397   5.456310
    40  H    4.697558   3.628335   3.595847   6.851149   5.285608
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960340   0.000000
    38  H    7.335145   7.414858   0.000000
    39  H    6.135184   6.144819   2.231538   0.000000
    40  H    5.241118   5.069934   2.878429   1.615375   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.75D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.743854    0.144598    0.152992
      2          6           0       -3.959625   -0.746155    0.481135
      3          6           0       -5.249124   -0.264629   -0.175422
      4          1           0       -5.418164    0.791137    0.016399
      5          1           0       -6.088438   -0.816207    0.236021
      6          1           0       -5.238607   -0.418874   -1.247407
      7          6           0       -3.706976   -2.224400    0.203709
      8          1           0       -2.824905   -2.603954    0.711592
      9          1           0       -3.594337   -2.414358   -0.859832
     10          1           0       -4.549546   -2.811166    0.554029
     11          6           0       -2.137284   -0.020514   -1.226182
     12          8           0       -0.947006   -0.051345   -1.420351
     13          7           0       -1.656750   -0.015212    1.133191
     14          1           0       -1.911039    0.458426    1.986150
     15          1           0       -1.547087   -0.990848    1.371297
     16         29           0        0.142568    0.630985    0.482699
     17          1           0        4.729517   -1.223335    0.105779
     18          1           0        5.400180    1.158510    0.141428
     19          1           0        4.544503    1.437553   -1.370156
     20          6           0        5.052015    0.685718   -0.772006
     21          6           0        4.153316   -0.508330   -0.473120
     22          1           0        3.117701   -0.537429   -2.396955
     23          6           0        3.686897   -1.201068   -1.750398
     24          1           0        3.077003   -2.074991   -1.542605
     25          8           0        2.816925   -2.304488    1.278224
     26          6           0        2.984875   -0.094213    0.436279
     27          1           0        5.921570    0.358624   -1.332061
     28          7           0        2.060537    0.896145   -0.139858
     29          6           0        2.147846   -1.259365    0.904800
     30          8           0        0.933819   -1.201094    0.960194
     31          1           0        2.226211   -2.990781    1.600537
     32          1           0        4.548768   -1.531785   -2.319586
     33         17           0       -0.419312    2.842511    0.514348
     34          1           0       -4.086581   -0.623210    1.555141
     35          1           0       -3.056233    1.184555    0.195471
     36          8           0       -3.014486   -0.075451   -2.195196
     37          1           0       -2.563050   -0.134651   -3.040745
     38          1           0        3.395059    0.332751    1.348172
     39          1           0        2.359460    1.836091    0.064713
     40          1           0        2.042807    0.815356   -1.146595
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5584880      0.1843983      0.1677299
 Leave Link  202 at Sun Jul 25 12:26:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2158.2390713491 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2762
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.82D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     184
 GePol: Fraction of low-weight points (<1% of avg)   =       6.66%
 GePol: Cavity surface area                          =    370.103 Ang**2
 GePol: Cavity volume                                =    400.440 Ang**3
 Leave Link  301 at Sun Jul 25 12:26:48 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.77D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   594   594   594   594   594 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 12:26:53 2021, MaxMem=  4294967296 cpu:        50.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 12:26:54 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984   -0.003998    0.001723    0.003598 Ang=  -0.65 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999953   -0.009112   -0.001114   -0.003041 Ang=  -1.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.12D-01
 Max alpha theta= 12.199 degrees.
 Max  beta theta= 12.348 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Sun Jul 25 12:27:08 2021, MaxMem=  4294967296 cpu:       135.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22885932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for    686.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.33D-15 for    506    505.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.88D-15 for    127.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.87D-10 for   2124   2109.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.42D-14 for    127.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.55D-14 for   1493    122.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    130.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.70D-16 for   2702   2570.
 E= -2905.10586686725    
 DIIS: error= 1.55D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10586686725     IErMin= 1 ErrMin= 1.55D-03
 ErrMax= 1.55D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-03 BMatP= 9.50D-03
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   206.210 Goal=   None    Shift=    0.000
 Gap=   322.838 Goal=   None    Shift=    0.000
 GapD=  206.210 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.98D-03 MaxDP=4.29D-01              OVMax= 1.85D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.83D-03    CP:  1.03D+00
 E= -2905.10918086948     Delta-E=       -0.003314002229 Rises=F Damp=F
 DIIS: error= 2.36D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10918086948     IErMin= 2 ErrMin= 2.36D-04
 ErrMax= 2.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 9.50D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03
 Coeff-Com: -0.107D-02 0.100D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.106D-02 0.100D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=2.25D-02 DE=-3.31D-03 OVMax= 3.68D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.51D-05    CP:  1.03D+00  1.06D+00
 E= -2905.10920648078     Delta-E=       -0.000025611299 Rises=F Damp=F
 DIIS: error= 3.22D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10920648078     IErMin= 2 ErrMin= 2.36D-04
 ErrMax= 3.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-04 BMatP= 3.11D-04
 IDIUse=3 WtCom= 3.58D-01 WtEn= 6.42D-01
 Coeff-Com: -0.289D-01 0.541D+00 0.488D+00
 Coeff-En:   0.000D+00 0.377D+00 0.623D+00
 Coeff:     -0.103D-01 0.436D+00 0.574D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.00D-05 MaxDP=4.58D-03 DE=-2.56D-05 OVMax= 2.69D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.44D-05    CP:  1.03D+00  1.06D+00  8.34D-01
 E= -2905.10926210186     Delta-E=       -0.000055621087 Rises=F Damp=F
 DIIS: error= 1.06D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10926210186     IErMin= 4 ErrMin= 1.06D-04
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-05 BMatP= 3.11D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
 Coeff-Com: -0.110D-01 0.137D+00 0.307D+00 0.568D+00
 Coeff-En:   0.000D+00 0.000D+00 0.392D-01 0.961D+00
 Coeff:     -0.110D-01 0.137D+00 0.306D+00 0.568D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.54D-05 MaxDP=2.09D-03 DE=-5.56D-05 OVMax= 7.26D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.70D-06    CP:  1.03D+00  1.06D+00  9.33D-01  8.21D-01
 E= -2905.10926923704     Delta-E=       -0.000007135178 Rises=F Damp=F
 DIIS: error= 3.19D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10926923704     IErMin= 5 ErrMin= 3.19D-05
 ErrMax= 3.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 4.94D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.513D-03-0.272D-01 0.744D-01 0.298D+00 0.656D+00
 Coeff:     -0.513D-03-0.272D-01 0.744D-01 0.298D+00 0.656D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.50D-06 MaxDP=5.53D-04 DE=-7.14D-06 OVMax= 1.77D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.95D-06    CP:  1.03D+00  1.06D+00  9.60D-01  8.69D-01  1.14D+00
 E= -2905.10926961681     Delta-E=       -0.000000379770 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10926961681     IErMin= 6 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-07 BMatP= 2.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.696D-03-0.272D-01 0.132D-01 0.110D+00 0.357D+00 0.546D+00
 Coeff:      0.696D-03-0.272D-01 0.132D-01 0.110D+00 0.357D+00 0.546D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.74D-06 MaxDP=2.79D-04 DE=-3.80D-07 OVMax= 1.12D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  1.03D+00  1.06D+00  9.66D-01  8.69D-01  1.21D+00
                    CP:  1.02D+00
 E= -2905.10926971673     Delta-E=       -0.000000099921 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10926971673     IErMin= 7 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-08 BMatP= 4.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-03-0.628D-02-0.585D-02-0.345D-02 0.309D-01 0.213D+00
 Coeff-Com:  0.771D+00
 Coeff:      0.341D-03-0.628D-02-0.585D-02-0.345D-02 0.309D-01 0.213D+00
 Coeff:      0.771D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.55D-07 MaxDP=2.19D-04 DE=-9.99D-08 OVMax= 1.53D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.35D-07    CP:  1.03D+00  1.06D+00  9.68D-01  8.72D-01  1.24D+00
                    CP:  1.09D+00  1.23D+00
 E= -2905.10926979846     Delta-E=       -0.000000081727 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10926979846     IErMin= 8 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-08 BMatP= 8.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-03 0.899D-02-0.637D-02-0.440D-01-0.132D+00-0.167D+00
 Coeff-Com:  0.175D+00 0.117D+01
 Coeff:     -0.175D-03 0.899D-02-0.637D-02-0.440D-01-0.132D+00-0.167D+00
 Coeff:      0.175D+00 0.117D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=1.31D-04 DE=-8.17D-08 OVMax= 2.43D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.20D-07    CP:  1.03D+00  1.06D+00  9.67D-01  8.68D-01  1.28D+00
                    CP:  1.19D+00  1.60D+00  1.65D+00
 E= -2905.10926990970     Delta-E=       -0.000000111244 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10926990970     IErMin= 9 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 5.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.445D-03 0.811D-02 0.765D-02 0.446D-02-0.295D-01-0.279D+00
 Coeff-Com: -0.970D+00-0.157D+00 0.242D+01
 Coeff:     -0.445D-03 0.811D-02 0.765D-02 0.446D-02-0.295D-01-0.279D+00
 Coeff:     -0.970D+00-0.157D+00 0.242D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.81D-06 MaxDP=4.17D-04 DE=-1.11D-07 OVMax= 6.37D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.31D-07    CP:  1.03D+00  1.06D+00  9.65D-01  8.48D-01  1.38D+00
                    CP:  1.36D+00  2.43D+00  3.00D+00  3.00D+00
 E= -2905.10927011149     Delta-E=       -0.000000201789 Rises=F Damp=F
 DIIS: error= 5.89D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10927011149     IErMin=10 ErrMin= 5.89D-06
 ErrMax= 5.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 3.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-04-0.415D-02 0.678D-02 0.352D-01 0.794D-01 0.533D-01
 Coeff-Com: -0.438D+00-0.872D+00 0.719D+00 0.142D+01
 Coeff:     -0.183D-04-0.415D-02 0.678D-02 0.352D-01 0.794D-01 0.533D-01
 Coeff:     -0.438D+00-0.872D+00 0.719D+00 0.142D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=2.19D-04 DE=-2.02D-07 OVMax= 5.53D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.49D-06    CP:  1.03D+00  1.06D+00  9.65D-01  8.37D-01  1.41D+00
                    CP:  1.42D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
 E= -2905.10927018365     Delta-E=       -0.000000072159 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10927018365     IErMin=11 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 1.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.779D-04-0.350D-02 0.177D-02 0.162D-01 0.405D-01 0.744D-01
 Coeff-Com: -0.427D-01-0.362D+00-0.759D-01 0.622D+00 0.729D+00
 Coeff:      0.779D-04-0.350D-02 0.177D-02 0.162D-01 0.405D-01 0.744D-01
 Coeff:     -0.427D-01-0.362D+00-0.759D-01 0.622D+00 0.729D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.18D-07 MaxDP=3.97D-05 DE=-7.22D-08 OVMax= 1.02D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  1.03D+00  1.06D+00  9.65D-01  8.35D-01  1.41D+00
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  2.61D+00
                    CP:  1.17D+00
 E= -2905.10927018681     Delta-E=       -0.000000003161 Rises=F Damp=F
 DIIS: error= 6.38D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10927018681     IErMin=12 ErrMin= 6.38D-07
 ErrMax= 6.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 2.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-04-0.248D-03-0.530D-03-0.985D-03-0.237D-02 0.102D-01
 Coeff-Com:  0.551D-01 0.405D-01-0.123D+00-0.653D-01 0.194D+00 0.893D+00
 Coeff:      0.209D-04-0.248D-03-0.530D-03-0.985D-03-0.237D-02 0.102D-01
 Coeff:      0.551D-01 0.405D-01-0.123D+00-0.653D-01 0.194D+00 0.893D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.13D-07 MaxDP=1.51D-05 DE=-3.16D-09 OVMax= 1.40D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.76D-08    CP:  1.03D+00  1.06D+00  9.65D-01  8.35D-01  1.41D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.20D+00  1.20D+00
 E= -2905.10927018718     Delta-E=       -0.000000000372 Rises=F Damp=F
 DIIS: error= 5.99D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10927018718     IErMin=13 ErrMin= 5.99D-07
 ErrMax= 5.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 2.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.678D-05 0.567D-03-0.528D-03-0.329D-02-0.877D-02-0.941D-02
 Coeff-Com:  0.266D-01 0.813D-01-0.271D-01-0.144D+00-0.644D-01 0.381D+00
 Coeff-Com:  0.768D+00
 Coeff:     -0.678D-05 0.567D-03-0.528D-03-0.329D-02-0.877D-02-0.941D-02
 Coeff:      0.266D-01 0.813D-01-0.271D-01-0.144D+00-0.644D-01 0.381D+00
 Coeff:      0.768D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.34D-08 MaxDP=9.79D-06 DE=-3.72D-10 OVMax= 5.84D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.06D-08    CP:  1.03D+00  1.06D+00  9.65D-01  8.36D-01  1.41D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.21D+00  1.31D+00  1.29D+00
 E= -2905.10927018724     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 5.45D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10927018724     IErMin=14 ErrMin= 5.45D-07
 ErrMax= 5.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-11 BMatP= 1.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.849D-05 0.228D-03 0.317D-04-0.476D-03-0.165D-02-0.463D-02
 Coeff-Com: -0.120D-01 0.721D-02 0.350D-01-0.176D-01-0.876D-01-0.190D+00
 Coeff-Com:  0.196D+00 0.108D+01
 Coeff:     -0.849D-05 0.228D-03 0.317D-04-0.476D-03-0.165D-02-0.463D-02
 Coeff:     -0.120D-01 0.721D-02 0.350D-01-0.176D-01-0.876D-01-0.190D+00
 Coeff:      0.196D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.76D-08 MaxDP=8.11D-06 DE=-5.91D-11 OVMax= 7.20D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.06D-08    CP:  1.03D+00  1.06D+00  9.65D-01  8.36D-01  1.41D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.21D+00  1.38D+00  1.61D+00  1.65D+00
 E= -2905.10927018726     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 4.57D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10927018726     IErMin=15 ErrMin= 4.57D-07
 ErrMax= 4.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-11 BMatP= 6.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.540D-05-0.464D-03 0.438D-03 0.265D-02 0.717D-02 0.727D-02
 Coeff-Com: -0.220D-01-0.668D-01 0.223D-01 0.121D+00 0.514D-01-0.305D+00
 Coeff-Com: -0.645D+00 0.640D-01 0.176D+01
 Coeff:      0.540D-05-0.464D-03 0.438D-03 0.265D-02 0.717D-02 0.727D-02
 Coeff:     -0.220D-01-0.668D-01 0.223D-01 0.121D+00 0.514D-01-0.305D+00
 Coeff:     -0.645D+00 0.640D-01 0.176D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.24D-08 MaxDP=5.44D-06 DE=-2.27D-11 OVMax= 1.36D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.06D-08    CP:  1.03D+00  1.06D+00  9.65D-01  8.36D-01  1.41D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.22D+00  1.42D+00  1.91D+00  2.27D+00  2.28D+00
 E= -2905.10927018745     Delta-E=       -0.000000000189 Rises=F Damp=F
 DIIS: error= 2.93D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10927018745     IErMin=16 ErrMin= 2.93D-07
 ErrMax= 2.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 4.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.875D-05-0.363D-03 0.159D-03 0.136D-02 0.421D-02 0.559D-02
 Coeff-Com:  0.198D-02-0.301D-01-0.223D-01 0.623D-01 0.940D-01 0.247D-01
 Coeff-Com: -0.435D+00-0.808D+00 0.703D+00 0.140D+01
 Coeff:      0.875D-05-0.363D-03 0.159D-03 0.136D-02 0.421D-02 0.559D-02
 Coeff:      0.198D-02-0.301D-01-0.223D-01 0.623D-01 0.940D-01 0.247D-01
 Coeff:     -0.435D+00-0.808D+00 0.703D+00 0.140D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.14D-08 MaxDP=4.68D-06 DE=-1.89D-10 OVMax= 1.47D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.10D-08    CP:  1.03D+00  1.06D+00  9.65D-01  8.36D-01  1.41D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.22D+00  1.46D+00  2.09D+00  2.83D+00  3.00D+00
                    CP:  2.07D+00
 E= -2905.10927018759     Delta-E=       -0.000000000133 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10927018759     IErMin=17 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-12 BMatP= 2.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-05 0.149D-03-0.165D-03-0.974D-03-0.240D-02-0.285D-02
 Coeff-Com:  0.104D-01 0.249D-01-0.134D-01-0.436D-01-0.710D-02 0.129D+00
 Coeff-Com:  0.235D+00-0.127D+00-0.711D+00 0.179D+00 0.133D+01
 Coeff:     -0.101D-05 0.149D-03-0.165D-03-0.974D-03-0.240D-02-0.285D-02
 Coeff:      0.104D-01 0.249D-01-0.134D-01-0.436D-01-0.710D-02 0.129D+00
 Coeff:      0.235D+00-0.127D+00-0.711D+00 0.179D+00 0.133D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.53D-08 MaxDP=5.43D-06 DE=-1.33D-10 OVMax= 8.17D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.67D-08    CP:  1.03D+00  1.06D+00  9.65D-01  8.36D-01  1.41D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.22D+00  1.48D+00  2.11D+00  3.00D+00  3.00D+00
                    CP:  2.76D+00  1.97D+00
 E= -2905.10927018753     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 2.56D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10927018759     IErMin=18 ErrMin= 2.56D-08
 ErrMax= 2.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-13 BMatP= 5.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-05 0.775D-04-0.553D-04-0.367D-03-0.889D-03-0.149D-02
 Coeff-Com:  0.190D-02 0.708D-02 0.201D-02-0.154D-01-0.161D-01 0.103D-01
 Coeff-Com:  0.107D+00 0.119D+00-0.203D+00-0.214D+00 0.151D+00 0.105D+01
 Coeff:     -0.145D-05 0.775D-04-0.553D-04-0.367D-03-0.889D-03-0.149D-02
 Coeff:      0.190D-02 0.708D-02 0.201D-02-0.154D-01-0.161D-01 0.103D-01
 Coeff:      0.107D+00 0.119D+00-0.203D+00-0.214D+00 0.151D+00 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.14D-08 MaxDP=2.11D-06 DE= 5.28D-11 OVMax= 1.61D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.92D-09    CP:  1.03D+00  1.06D+00  9.65D-01  8.36D-01  1.41D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.22D+00  1.48D+00  2.10D+00  2.97D+00  3.00D+00
                    CP:  2.95D+00  2.23D+00  1.11D+00
 E= -2905.10927018760     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 1.97D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10927018760     IErMin=19 ErrMin= 1.97D-08
 ErrMax= 1.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 9.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.222D-06-0.906D-05 0.184D-04 0.102D-03 0.250D-03 0.162D-03
 Coeff-Com: -0.151D-02-0.335D-02 0.320D-02 0.507D-02-0.246D-02-0.253D-01
 Coeff-Com: -0.202D-01 0.545D-01 0.982D-01-0.931D-01-0.235D+00 0.261D+00
 Coeff-Com:  0.958D+00
 Coeff:     -0.222D-06-0.906D-05 0.184D-04 0.102D-03 0.250D-03 0.162D-03
 Coeff:     -0.151D-02-0.335D-02 0.320D-02 0.507D-02-0.246D-02-0.253D-01
 Coeff:     -0.202D-01 0.545D-01 0.982D-01-0.931D-01-0.235D+00 0.261D+00
 Coeff:      0.958D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.03D-09 MaxDP=1.04D-06 DE=-6.73D-11 OVMax= 6.51D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.86D-09    CP:  1.03D+00  1.06D+00  9.65D-01  8.36D-01  1.41D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.22D+00  1.49D+00  2.09D+00  2.97D+00  3.00D+00
                    CP:  2.99D+00  2.31D+00  1.21D+00  1.29D+00
 E= -2905.10927018762     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 1.59D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10927018762     IErMin=20 ErrMin= 1.59D-08
 ErrMax= 1.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 2.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-06-0.193D-04 0.161D-04 0.104D-03 0.235D-03 0.363D-03
 Coeff-Com: -0.680D-03-0.215D-02 0.171D-04 0.442D-02 0.347D-02-0.737D-02
 Coeff-Com: -0.278D-01-0.191D-01 0.648D-01 0.334D-01-0.712D-01-0.216D+00
 Coeff-Com:  0.160D+00 0.108D+01
 Coeff:      0.283D-06-0.193D-04 0.161D-04 0.104D-03 0.235D-03 0.363D-03
 Coeff:     -0.680D-03-0.215D-02 0.171D-04 0.442D-02 0.347D-02-0.737D-02
 Coeff:     -0.278D-01-0.191D-01 0.648D-01 0.334D-01-0.712D-01-0.216D+00
 Coeff:      0.160D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.42D-09 MaxDP=5.12D-07 DE=-1.36D-11 OVMax= 4.25D-07

 Error on total polarization charges =  0.01680
 SCF Done:  E(UBHandHLYP) =  -2905.10927019     A.U. after   20 cycles
            NFock= 20  Conv=0.24D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900734587003D+03 PE=-1.119087709319D+04 EE= 3.226794164648D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Sun Jul 25 12:45:51 2021, MaxMem=  4294967296 cpu:     10649.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12435977D+03


 **** Warning!!: The largest beta MO coefficient is  0.12392045D+03

 Leave Link  801 at Sun Jul 25 12:45:51 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 12:46:00 2021, MaxMem=  4294967296 cpu:        83.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 12:46:00 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     247
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 13:13:31 2021, MaxMem=  4294967296 cpu:     14649.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.70D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+01 4.71D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.45D-01 1.60D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.81D-03 7.65D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.75D-05 6.65D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.53D-07 6.09D-05.
    103 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.87D-09 4.25D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.43D-11 4.04D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.56D-13 4.36D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.38D-14 6.25D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.38D-16 1.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   866 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.49 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 15:21:03 2021, MaxMem=  4294967296 cpu:     77496.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     247
 Leave Link  701 at Sun Jul 25 15:21:49 2021, MaxMem=  4294967296 cpu:       435.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 15:21:49 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 15:36:57 2021, MaxMem=  4294967296 cpu:      9388.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.40532162D+00-3.17339514D+00 6.50517942D-01
 Polarizability= 2.41612552D+02-2.15661412D+00 2.13339542D+02
                -2.48519503D+00-2.63766555D+00 1.94514531D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000121700   -0.000285773   -0.000135928
      2        6          -0.000043492    0.000221360   -0.000066519
      3        6           0.000129283    0.000075301    0.000074232
      4        1          -0.000063483   -0.000084560   -0.000016762
      5        1          -0.000068087    0.000018516    0.000015267
      6        1           0.000044492    0.000055595   -0.000041744
      7        6          -0.000474723   -0.000230612   -0.000215954
      8        1           0.000357322    0.000117681   -0.000075573
      9        1           0.000075242    0.000092074   -0.000070112
     10        1          -0.000037812    0.000005204   -0.000000636
     11        6           0.000108597   -0.000038008    0.000083692
     12        8           0.000112872   -0.000591991   -0.000007646
     13        7          -0.000831635    0.000050048    0.000391365
     14        1          -0.000109839    0.000063371    0.000072656
     15        1           0.000277353    0.000030529    0.000533297
     16       29          -0.000643988    0.000536891   -0.000451550
     17        1          -0.000035473   -0.000012287    0.000029021
     18        1          -0.000047735   -0.000075296    0.000032990
     19        1          -0.000128164   -0.000065311   -0.000152593
     20        6           0.000055341    0.000033932   -0.000011202
     21        6          -0.000061748   -0.000066444   -0.000165674
     22        1           0.000129113    0.000015160   -0.000028562
     23        6           0.000247620    0.000337054    0.000225574
     24        1          -0.000113825   -0.000098985   -0.000064760
     25        8           0.000120738   -0.000090587   -0.000036873
     26        6           0.000064610   -0.000010845   -0.000009173
     27        1          -0.000031715    0.000004303   -0.000017185
     28        7          -0.000217061   -0.000345407   -0.001230836
     29        6          -0.000518459    0.000166111    0.000163458
     30        8           0.001568641   -0.000853019    0.000214240
     31        1          -0.000061229   -0.000095089    0.000033205
     32        1           0.000008291    0.000009378   -0.000014642
     33       17           0.000491371    0.000702300    0.000603729
     34        1          -0.000237313   -0.000086173   -0.000260128
     35        1           0.000203460    0.000064417    0.000008202
     36        8          -0.000295294    0.000008388   -0.000116810
     37        1          -0.000051702    0.000005578   -0.000010619
     38        1           0.000168790   -0.000040688    0.000038071
     39        1           0.000204267   -0.000325221    0.000290102
     40        1          -0.000172928    0.000783107    0.000392384
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001568641 RMS     0.000307200
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 15:36:57 2021, MaxMem=  4294967296 cpu:         5.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004684665 RMS     0.000616643
 Search for a local minimum.
 Step number   9 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .61664D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  1  1  1  0 -1  0
     Eigenvalues ---    0.00127   0.00185   0.00213   0.00244   0.00287
     Eigenvalues ---    0.00292   0.00304   0.00475   0.00591   0.00685
     Eigenvalues ---    0.01203   0.01405   0.01943   0.01989   0.02318
     Eigenvalues ---    0.02861   0.03598   0.03666   0.03833   0.03846
     Eigenvalues ---    0.04001   0.04172   0.04267   0.04548   0.04569
     Eigenvalues ---    0.04681   0.04691   0.04728   0.04755   0.04817
     Eigenvalues ---    0.04835   0.04867   0.04894   0.04959   0.04981
     Eigenvalues ---    0.05054   0.05112   0.05365   0.05404   0.05855
     Eigenvalues ---    0.05944   0.06166   0.06221   0.06656   0.08091
     Eigenvalues ---    0.08797   0.09387   0.10524   0.11061   0.12486
     Eigenvalues ---    0.12627   0.12650   0.12942   0.13010   0.13297
     Eigenvalues ---    0.13669   0.14190   0.14275   0.15230   0.15312
     Eigenvalues ---    0.15576   0.15632   0.16034   0.16089   0.16988
     Eigenvalues ---    0.18300   0.19015   0.19193   0.19638   0.20171
     Eigenvalues ---    0.20557   0.21237   0.25099   0.25542   0.25648
     Eigenvalues ---    0.27132   0.27404   0.28416   0.30593   0.30633
     Eigenvalues ---    0.31658   0.32175   0.34147   0.34229   0.34840
     Eigenvalues ---    0.34902   0.35027   0.35039   0.35165   0.35247
     Eigenvalues ---    0.35279   0.35415   0.35487   0.35643   0.35845
     Eigenvalues ---    0.35951   0.36145   0.36156   0.36258   0.36279
     Eigenvalues ---    0.38108   0.43346   0.46950   0.46969   0.47557
     Eigenvalues ---    0.47849   0.48052   0.52435   0.55065   0.55441
     Eigenvalues ---    0.66840   0.85279   0.88967   1.50747
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8
 RFO step:  Lambda=-1.43131402D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.53D-03 SmlDif=  1.00D-05
 RMS Error=  0.1685849570D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.93512    0.06488
 Iteration  1 RMS(Cart)=  0.08057675 RMS(Int)=  0.00102143
 Iteration  2 RMS(Cart)=  0.00225693 RMS(Int)=  0.00008957
 Iteration  3 RMS(Cart)=  0.00000149 RMS(Int)=  0.00008957
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008957
 ITry= 1 IFail=0 DXMaxC= 2.97D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91485   0.00015  -0.00049   0.00099   0.00050   2.91535
    R2        2.86424  -0.00017   0.00001  -0.00075  -0.00074   2.86350
    R3        2.78254   0.00049  -0.00032   0.00290   0.00259   2.78512
    R4        2.05355   0.00000   0.00012   0.00025   0.00037   2.05392
    R5        2.88190  -0.00002   0.00005  -0.00012  -0.00007   2.88184
    R6        2.88207   0.00022  -0.00027   0.00079   0.00052   2.88259
    R7        2.05687  -0.00020   0.00006  -0.00081  -0.00074   2.05613
    R8        2.05278  -0.00007   0.00002  -0.00025  -0.00023   2.05255
    R9        2.05100   0.00004  -0.00001   0.00017   0.00016   2.05117
   R10        2.04672   0.00005  -0.00001   0.00008   0.00007   2.04678
   R11        2.05282   0.00022  -0.00008   0.00095   0.00087   2.05369
   R12        2.05267   0.00010  -0.00003  -0.00002  -0.00004   2.05263
   R13        2.05011   0.00003   0.00002  -0.00017  -0.00015   2.04996
   R14        2.27978   0.00008   0.00016   0.00088   0.00104   2.28081
   R15        2.47221   0.00033  -0.00015  -0.00099  -0.00114   2.47107
   R16        1.90528   0.00010  -0.00001   0.00003   0.00002   1.90530
   R17        1.90908  -0.00010   0.00002   0.00021   0.00023   1.90931
   R18        3.81624   0.00117  -0.00041   0.00727   0.00685   3.82309
   R19        3.84339   0.00099  -0.00068   0.00009  -0.00058   3.84281
   R20        4.31237   0.00075   0.00104   0.00926   0.01030   4.32267
   R21        2.05134   0.00000  -0.00001  -0.00013  -0.00014   2.05120
   R22        2.05200   0.00001  -0.00001  -0.00005  -0.00006   2.05194
   R23        2.05330   0.00004   0.00002   0.00008   0.00010   2.05340
   R24        2.88005  -0.00018   0.00003  -0.00003   0.00000   2.88004
   R25        2.04996  -0.00002   0.00000   0.00000  -0.00001   2.04996
   R26        2.88384  -0.00023  -0.00004  -0.00161  -0.00165   2.88219
   R27        2.90536   0.00012  -0.00001  -0.00033  -0.00034   2.90502
   R28        2.05489  -0.00005  -0.00002  -0.00011  -0.00013   2.05475
   R29        2.05180   0.00015  -0.00004   0.00070   0.00066   2.05246
   R30        2.04943   0.00001   0.00000   0.00015   0.00015   2.04959
   R31        2.44892   0.00019   0.00026   0.00172   0.00198   2.45090
   R32        1.81633   0.00011  -0.00002  -0.00001  -0.00003   1.81629
   R33        2.78191   0.00151   0.00005   0.00021   0.00026   2.78216
   R34        2.85199   0.00011  -0.00001   0.00007   0.00006   2.85205
   R35        2.05459   0.00010  -0.00002   0.00045   0.00042   2.05502
   R36        1.90357  -0.00002   0.00004  -0.00009  -0.00005   1.90352
   R37        1.90887  -0.00010  -0.00003  -0.00048  -0.00051   1.90836
   R38        2.29920  -0.00155  -0.00021  -0.00158  -0.00179   2.29741
   R39        1.81478  -0.00001   0.00002   0.00008   0.00010   1.81488
    A1        2.03320  -0.00117   0.00201  -0.00914  -0.00713   2.02607
    A2        1.95803   0.00159   0.00047   0.00616   0.00663   1.96466
    A3        1.89416   0.00000  -0.00056   0.00169   0.00112   1.89528
    A4        1.87386  -0.00043  -0.00125   0.00250   0.00128   1.87514
    A5        1.82850   0.00058  -0.00058   0.00132   0.00074   1.82924
    A6        1.86510  -0.00063  -0.00035  -0.00252  -0.00287   1.86223
    A7        1.97418  -0.00002  -0.00011  -0.00193  -0.00204   1.97214
    A8        1.97193  -0.00019   0.00038  -0.00220  -0.00182   1.97011
    A9        1.80968   0.00021  -0.00040   0.00390   0.00350   1.81319
   A10        1.94744   0.00005   0.00027   0.00122   0.00148   1.94892
   A11        1.86556  -0.00010  -0.00017  -0.00020  -0.00036   1.86520
   A12        1.88420   0.00007  -0.00006  -0.00042  -0.00048   1.88371
   A13        1.94167   0.00006   0.00003  -0.00020  -0.00017   1.94150
   A14        1.90732   0.00007  -0.00003   0.00057   0.00054   1.90786
   A15        1.95296  -0.00005   0.00003   0.00005   0.00009   1.95305
   A16        1.88247  -0.00008  -0.00003  -0.00070  -0.00073   1.88174
   A17        1.89094  -0.00001   0.00000   0.00013   0.00013   1.89106
   A18        1.88635   0.00001   0.00000   0.00012   0.00011   1.88646
   A19        1.96939  -0.00012  -0.00037  -0.00337  -0.00375   1.96565
   A20        1.94420  -0.00011   0.00022  -0.00084  -0.00063   1.94357
   A21        1.91435   0.00007   0.00000   0.00127   0.00127   1.91563
   A22        1.88858  -0.00002   0.00033  -0.00101  -0.00069   1.88789
   A23        1.86574   0.00014  -0.00024   0.00308   0.00284   1.86859
   A24        1.87771   0.00005   0.00007   0.00120   0.00128   1.87899
   A25        2.14609  -0.00013  -0.00072   0.00011  -0.00061   2.14548
   A26        1.99350  -0.00018   0.00069  -0.00012   0.00057   1.99406
   A27        2.14274   0.00032   0.00000   0.00016   0.00016   2.14290
   A28        1.90284   0.00077   0.00023   0.00079   0.00135   1.90419
   A29        1.91969   0.00046  -0.00023   0.00556   0.00525   1.92494
   A30        1.99178  -0.00134  -0.00147  -0.00892  -0.01027   1.98151
   A31        1.85632  -0.00047   0.00055  -0.00012   0.00022   1.85655
   A32        1.92506   0.00032  -0.00049  -0.00045  -0.00104   1.92402
   A33        1.86317   0.00029   0.00154   0.00381   0.00524   1.86841
   A34        1.65716   0.00084  -0.00103   0.00033  -0.00065   1.65650
   A35        1.68111  -0.00155  -0.00314  -0.01010  -0.01320   1.66792
   A36        1.88764   0.00017   0.00005   0.00109   0.00115   1.88878
   A37        1.94467  -0.00007   0.00010  -0.00002   0.00008   1.94475
   A38        1.88448   0.00006  -0.00002   0.00068   0.00066   1.88514
   A39        1.95481  -0.00023  -0.00005  -0.00183  -0.00189   1.95292
   A40        1.87427   0.00005  -0.00007  -0.00006  -0.00013   1.87414
   A41        1.91526   0.00004  -0.00001   0.00023   0.00022   1.91548
   A42        1.88350   0.00016   0.00012   0.00069   0.00081   1.88431
   A43        1.88556   0.00004  -0.00005   0.00151   0.00146   1.88701
   A44        1.83939  -0.00014   0.00000  -0.00045  -0.00046   1.83893
   A45        1.95167  -0.00037  -0.00009  -0.00274  -0.00283   1.94884
   A46        1.93170  -0.00009  -0.00001  -0.00084  -0.00085   1.93085
   A47        1.96607   0.00041   0.00005   0.00201   0.00206   1.96813
   A48        1.96125  -0.00002   0.00009  -0.00158  -0.00149   1.95976
   A49        1.95721   0.00010  -0.00013   0.00181   0.00168   1.95889
   A50        1.91220  -0.00002   0.00001  -0.00018  -0.00017   1.91202
   A51        1.88703   0.00000  -0.00005   0.00050   0.00046   1.88749
   A52        1.86506  -0.00004   0.00001  -0.00062  -0.00061   1.86445
   A53        1.87695  -0.00002   0.00008   0.00002   0.00010   1.87705
   A54        1.93389   0.00001  -0.00016  -0.00054  -0.00070   1.93319
   A55        2.01186  -0.00145  -0.00032  -0.00029  -0.00063   2.01124
   A56        1.97923  -0.00089   0.00018   0.00305   0.00322   1.98245
   A57        1.89142   0.00052  -0.00002  -0.00380  -0.00382   1.88760
   A58        1.86777   0.00263   0.00048   0.00395   0.00443   1.87220
   A59        1.87648  -0.00012  -0.00012   0.00064   0.00052   1.87699
   A60        1.82559  -0.00062  -0.00021  -0.00404  -0.00425   1.82134
   A61        1.96559   0.00468   0.00051   0.01132   0.01189   1.97748
   A62        1.91700  -0.00131  -0.00119  -0.01304  -0.01434   1.90266
   A63        1.85260  -0.00140   0.00147  -0.00109   0.00011   1.85271
   A64        1.94114  -0.00226  -0.00074  -0.00526  -0.00580   1.93534
   A65        1.92545  -0.00083  -0.00006   0.00890   0.00903   1.93448
   A66        1.85692   0.00094   0.00006  -0.00129  -0.00149   1.85543
   A67        2.01056  -0.00055  -0.00031  -0.00263  -0.00294   2.00762
   A68        2.14204  -0.00065   0.00003  -0.00062  -0.00059   2.14144
   A69        2.13006   0.00119   0.00028   0.00317   0.00344   2.13350
   A70        1.91724   0.00009   0.00007   0.00093   0.00100   1.91824
   A71        3.33827  -0.00071  -0.00417  -0.00977  -0.01385   3.32442
   A72        3.12254   0.00181  -0.00773   0.03834   0.03062   3.15316
    D1       -1.33279  -0.00014   0.00295  -0.01964  -0.01670  -1.34949
    D2        0.90090  -0.00025   0.00357  -0.02155  -0.01799   0.88290
    D3        2.93617  -0.00014   0.00343  -0.02078  -0.01736   2.91881
    D4        2.78109   0.00003   0.00257  -0.02093  -0.01835   2.76274
    D5       -1.26841  -0.00009   0.00318  -0.02284  -0.01964  -1.28805
    D6        0.76687   0.00003   0.00305  -0.02208  -0.01901   0.74785
    D7        0.72433  -0.00015   0.00308  -0.02256  -0.01948   0.70484
    D8        2.95801  -0.00026   0.00369  -0.02447  -0.02078   2.93723
    D9       -1.28990  -0.00014   0.00356  -0.02370  -0.02015  -1.31004
   D10       -2.40139  -0.00008  -0.00786   0.01387   0.00601  -2.39537
   D11        0.78361  -0.00037  -0.00707   0.01007   0.00300   0.78662
   D12       -0.18965   0.00082  -0.00675   0.01737   0.01063  -0.17902
   D13        2.99535   0.00053  -0.00596   0.01357   0.00762   3.00297
   D14        1.78909   0.00019  -0.00791   0.01618   0.00826   1.79734
   D15       -1.30910  -0.00010  -0.00712   0.01238   0.00525  -1.30385
   D16       -1.30424  -0.00035   0.01085  -0.03461  -0.02364  -1.32788
   D17        0.72490  -0.00021   0.01152  -0.03115  -0.01960   0.70530
   D18        2.81805  -0.00041   0.01234  -0.02825  -0.01603   2.80202
   D19        2.72362   0.00034   0.00885  -0.02915  -0.02020   2.70342
   D20       -1.53042   0.00048   0.00952  -0.02570  -0.01616  -1.54658
   D21        0.56273   0.00028   0.01034  -0.02280  -0.01259   0.55014
   D22        0.76971   0.00016   0.01021  -0.03063  -0.02030   0.74941
   D23        2.79886   0.00030   0.01088  -0.02717  -0.01627   2.78259
   D24       -1.39117   0.00010   0.01170  -0.02427  -0.01270  -1.40387
   D25       -0.88432  -0.00016   0.00079  -0.01588  -0.01509  -0.89941
   D26       -2.96104  -0.00015   0.00083  -0.01526  -0.01443  -2.97547
   D27        1.23357  -0.00017   0.00083  -0.01582  -0.01499   1.21858
   D28       -3.13069   0.00007   0.00012  -0.01225  -0.01213   3.14036
   D29        1.07578   0.00009   0.00016  -0.01163  -0.01147   1.06431
   D30       -1.01280   0.00006   0.00016  -0.01219  -0.01202  -1.02483
   D31        1.09629   0.00002   0.00016  -0.01230  -0.01214   1.08415
   D32       -0.98042   0.00003   0.00019  -0.01168  -0.01148  -0.99191
   D33       -3.06900   0.00001   0.00020  -0.01224  -0.01204  -3.08104
   D34        0.95463  -0.00004   0.00129  -0.01994  -0.01865   0.93599
   D35       -1.17374   0.00015   0.00098  -0.01556  -0.01459  -1.18833
   D36        3.03254   0.00011   0.00075  -0.01735  -0.01661   3.01593
   D37       -3.08099  -0.00019   0.00170  -0.02343  -0.02173  -3.10271
   D38        1.07382   0.00000   0.00139  -0.01905  -0.01767   1.05616
   D39       -1.00308  -0.00004   0.00116  -0.02084  -0.01969  -1.02277
   D40       -1.03603  -0.00023   0.00161  -0.02323  -0.02162  -1.05765
   D41        3.11878  -0.00005   0.00129  -0.01885  -0.01756   3.10122
   D42        1.04188  -0.00009   0.00106  -0.02064  -0.01958   1.02230
   D43        3.09122   0.00014  -0.00113   0.00315   0.00203   3.09324
   D44       -0.00706  -0.00014  -0.00031  -0.00064  -0.00095  -0.00802
   D45        1.21941   0.00058  -0.00052   0.06694   0.06645   1.28585
   D46       -0.92947   0.00029   0.00060   0.07279   0.07293  -0.85654
   D47       -2.93918   0.00052  -0.00066   0.07107   0.07031  -2.86887
   D48       -2.45916   0.00004  -0.00186   0.07265   0.07065  -2.38851
   D49        1.65174  -0.00040   0.00215   0.06692   0.06908   1.72083
   D50       -0.39621   0.00067   0.00133   0.08662   0.08753  -0.30868
   D51        1.59828   0.00024   0.00089   0.08562   0.08691   1.68520
   D52       -0.57400  -0.00019   0.00491   0.07989   0.08535  -0.48865
   D53       -2.62195   0.00088   0.00409   0.09959   0.10379  -2.51816
   D54       -0.37982  -0.00003   0.00076   0.07099   0.07179  -0.30803
   D55       -2.55210  -0.00047   0.00477   0.06526   0.07023  -2.48188
   D56        1.68313   0.00061   0.00395   0.08496   0.08867   1.77180
   D57        2.54465  -0.00077   0.00194   0.00094   0.00266   2.54731
   D58        0.37082  -0.00024   0.00342   0.00943   0.01250   0.38332
   D59       -1.62990   0.00003   0.00317   0.01782   0.02103  -1.60887
   D60       -1.04527  -0.00001  -0.00032  -0.00214  -0.00246  -1.04774
   D61       -3.11666   0.00005  -0.00028  -0.00283  -0.00310  -3.11976
   D62        0.95912  -0.00014  -0.00026  -0.00274  -0.00300   0.95612
   D63        3.12084  -0.00002  -0.00042  -0.00225  -0.00266   3.11817
   D64        1.04945   0.00005  -0.00037  -0.00293  -0.00330   1.04615
   D65       -1.15796  -0.00014  -0.00036  -0.00284  -0.00320  -1.16116
   D66        1.04094   0.00004  -0.00029  -0.00116  -0.00145   1.03950
   D67       -1.03044   0.00010  -0.00025  -0.00184  -0.00209  -1.03253
   D68        3.04533  -0.00009  -0.00023  -0.00175  -0.00199   3.04335
   D69       -3.11959   0.00010  -0.00034   0.01881   0.01847  -3.10112
   D70        1.03357   0.00005  -0.00025   0.01797   0.01773   1.05130
   D71       -1.04918   0.00002  -0.00027   0.01692   0.01665  -1.03253
   D72       -1.04943   0.00010  -0.00028   0.01901   0.01872  -1.03071
   D73        3.10373   0.00005  -0.00019   0.01817   0.01798   3.12172
   D74        1.02098   0.00003  -0.00021   0.01712   0.01691   1.03789
   D75        1.13914   0.00001  -0.00033   0.01729   0.01696   1.15610
   D76       -0.99088  -0.00004  -0.00024   0.01645   0.01621  -0.97466
   D77       -3.07363  -0.00006  -0.00026   0.01540   0.01514  -3.05849
   D78        3.13116  -0.00080  -0.00147   0.01514   0.01368  -3.13835
   D79       -0.99057   0.00087  -0.00092   0.02300   0.02208  -0.96849
   D80        1.02815  -0.00007  -0.00109   0.01735   0.01625   1.04441
   D81        1.09926  -0.00087  -0.00160   0.01499   0.01339   1.11266
   D82       -3.02246   0.00081  -0.00105   0.02285   0.02180  -3.00066
   D83       -1.00374  -0.00014  -0.00122   0.01720   0.01597  -0.98776
   D84       -1.10011  -0.00062  -0.00151   0.01775   0.01624  -1.08388
   D85        1.06135   0.00105  -0.00096   0.02560   0.02465   1.08599
   D86        3.08007   0.00011  -0.00113   0.01995   0.01882   3.09889
   D87        3.09671  -0.00012   0.00024  -0.00268  -0.00244   3.09427
   D88       -0.01072   0.00007   0.00043   0.00002   0.00044  -0.01027
   D89        2.56205   0.00024  -0.00076  -0.03723  -0.03794   2.52411
   D90       -1.56062   0.00029  -0.00250  -0.04994  -0.05241  -1.61303
   D91        0.49566  -0.00048  -0.00292  -0.04918  -0.05218   0.44348
   D92        0.34301   0.00033  -0.00116  -0.04433  -0.04544   0.29757
   D93        2.50352   0.00038  -0.00290  -0.05704  -0.05990   2.44362
   D94       -1.72338  -0.00038  -0.00332  -0.05627  -0.05967  -1.78306
   D95       -1.60999  -0.00013  -0.00108  -0.04183  -0.04286  -1.65286
   D96        0.55052  -0.00007  -0.00282  -0.05454  -0.05733   0.49319
   D97        2.60680  -0.00084  -0.00324  -0.05378  -0.05710   2.54970
   D98        0.74886   0.00006  -0.00028   0.00324   0.00295   0.75181
   D99       -2.42664  -0.00017  -0.00047   0.00048   0.00000  -2.42664
   D100       2.98700  -0.00041  -0.00018   0.00821   0.00804   2.99504
   D101      -0.18850  -0.00064  -0.00038   0.00545   0.00508  -0.18341
   D102      -1.30849   0.00028  -0.00022   0.00877   0.00855  -1.29994
   D103       1.79919   0.00006  -0.00041   0.00602   0.00560   1.80480
         Item               Value     Threshold  Converged?
 Maximum Force            0.004685     0.000450     NO 
 RMS     Force            0.000617     0.000300     NO 
 Maximum Displacement     0.296680     0.001800     NO 
 RMS     Displacement     0.080442     0.001200     NO 
 Predicted change in Energy=-3.036724D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 15:37:17 2021, MaxMem=  4294967296 cpu:       154.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.833317    0.123282    0.453332
      2          6           0       -4.055166   -0.816742    0.394378
      3          6           0       -5.339969   -0.099368   -0.005978
      4          1           0       -5.508030    0.779629    0.609542
      5          1           0       -6.183130   -0.768553    0.133414
      6          1           0       -5.323697    0.209303   -1.044047
      7          6           0       -3.810495   -2.054289   -0.463214
      8          1           0       -2.918649   -2.599414   -0.165712
      9          1           0       -3.714316   -1.794983   -1.513619
     10          1           0       -4.647668   -2.737589   -0.368276
     11          6           0       -2.221966    0.505708   -0.879382
     12          8           0       -1.030502    0.538831   -1.069262
     13          7           0       -1.750395   -0.409135    1.299483
     14          1           0       -1.998677   -0.286707    2.268978
     15          1           0       -1.649565   -1.403982    1.154756
     16         29           0        0.052353    0.430225    0.927358
     17          1           0        4.564427   -1.029983   -0.528753
     18          1           0        5.299836    1.124254    0.446287
     19          1           0        4.326300    2.002092   -0.728103
     20          6           0        4.863532    1.075138   -0.546825
     21          6           0        3.961290   -0.143706   -0.698878
     22          1           0        2.782173    0.643247   -2.359205
     23          6           0        3.369698   -0.234702   -2.101714
     24          1           0        2.740540   -1.111210   -2.226398
     25          8           0        2.767311   -2.528106    0.291764
     26          6           0        2.888205   -0.163903    0.401705
     27          1           0        5.673344    1.023832   -1.266785
     28          7           0        1.935452    0.958063    0.370076
     29          6           0        2.079413   -1.437743    0.433245
     30          8           0        0.877810   -1.438662    0.618105
     31          1           0        2.199933   -3.300619    0.363163
     32          1           0        4.170797   -0.300963   -2.829860
     33         17           0       -0.447707    2.422482    1.933995
     34          1           0       -4.183570   -1.143045    1.424380
     35          1           0       -3.142316    1.065739    0.897870
     36          8           0       -3.094166    0.843171   -1.793327
     37          1           0       -2.639723    1.113942   -2.594898
     38          1           0        3.391051   -0.139866    1.365632
     39          1           0        2.251340    1.714075    0.956005
     40          1           0        1.856697    1.336269   -0.562972
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542737   0.000000
     3  C    2.558094   1.525002   0.000000
     4  H    2.758494   2.169219   1.086161   0.000000
     5  H    3.481230   2.144447   1.085430   1.754800   0.000000
     6  H    2.907153   2.175087   1.083111   1.758865   1.755347
     7  C    2.556707   1.525402   2.523900   3.473259   2.763780
     8  H    2.793487   2.187073   3.484040   4.327105   3.754778
     9  H    2.885272   2.171079   2.791207   3.788647   3.140273
    10  H    3.485899   2.149965   2.751500   3.750623   2.546849
    11  C    1.515297   2.594602   3.294069   3.618031   4.282559
    12  O    2.396062   3.623315   4.484348   4.787967   5.450252
    13  N    1.473825   2.509448   3.832131   4.001125   4.597612
    14  H    2.039923   2.832704   4.046573   4.025713   4.722547
    15  H    2.055674   2.590356   4.082696   4.466897   4.690428
    16  Cu   2.940409   4.325588   5.498066   5.580408   6.399114
    17  H    7.551234   8.671507   9.961747  10.296835  10.771109
    18  H    8.194520   9.554382  10.719480  10.814592  11.642126
    19  H    7.495721   8.913740   9.918385   9.999888  10.902605
    20  C    7.819707   9.165601  10.285106  10.440010  11.220100
    21  C    6.896778   8.118605   9.327137   9.603777  10.197666
    22  H    6.301941   7.514186   8.488719   8.806789   9.411853
    23  C    6.718170   7.854798   8.959281   9.337764   9.825340
    24  H    6.306568   7.289499   8.440895   8.925063   9.236775
    25  O    6.198628   7.034592   8.468495   8.917587   9.123129
    26  C    5.728957   6.973998   8.238520   8.451640   9.095421
    27  H    8.725427  10.039477  11.142006  11.340343  12.072662
    28  N    4.841998   6.248042   7.361476   7.449471   8.303528
    29  C    5.154815   6.166053   7.551913   7.906777   8.295018
    30  O    4.029799   4.977057   6.390928   6.760166   7.109208
    31  H    6.088090   6.730296   8.199659   8.724783   8.760131
    32  H    7.747060   8.850322   9.923186  10.328449  10.779770
    33  Cl   3.629024   5.086920   5.835876   5.482701   6.805870
    34  H    2.090383   1.088056   2.114815   2.472818   2.409372
    35  H    1.086886   2.151868   2.646526   2.400333   3.632571
    36  O    2.373555   2.909448   3.021031   3.406547   3.981418
    37  H    3.211012   3.829725   3.932679   4.313629   4.852135
    38  H    6.296371   7.539738   8.838194   8.978351   9.673600
    39  H    5.351359   6.818540   7.863966   7.823111   8.830650
    40  H    4.949792   6.364126   7.359572   7.478225   8.339907
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784061   0.000000
     8  H    3.800607   1.086764   0.000000
     9  H    2.613000   1.086205   1.759843   0.000000
    10  H    3.098040   1.084790   1.746319   1.752558   0.000000
    11  C    3.120209   3.041415   3.261361   2.814701   4.082185
    12  O    4.305897   3.849666   3.772278   3.584271   4.930537
    13  N    4.317764   3.171379   2.882523   3.700149   4.073979
    14  H    4.719949   3.724501   3.481764   4.418864   4.469797
    15  H    4.575660   2.776751   2.187069   3.396513   3.617562
    16  Cu   5.730372   4.798760   4.381823   5.009762   5.814113
    17  H    9.978796   8.437584   7.654499   8.372143   9.370398
    18  H   10.766507   9.691669   9.043437   9.675645  10.701877
    19  H    9.820202   9.095704   8.601130   8.926720  10.155105
    20  C   10.236041   9.221661   8.614518   9.096799  10.248496
    21  C    9.298104   8.006654   7.324502   7.893380   8.997315
    22  H    8.223325   7.371211   6.915608   6.990305   8.402166
    23  C    8.768747   7.586221   6.991658   7.277609   8.575978
    24  H    8.256732   6.849400   6.203838   6.529990   7.789951
    25  O    8.645358   6.637923   5.704780   6.768188   7.447244
    26  C    8.346545   7.013859   6.322439   7.065562   8.000382
    27  H   11.029415  10.003188   9.389496   9.804837  11.021747
    28  N    7.433414   6.540990   6.041938   6.561056   7.585544
    29  C    7.726655   5.989556   5.166126   6.122516   6.898235
    30  O    6.628516   4.850614   4.046581   5.075316   5.761169
    31  H    8.420499   6.193665   5.193389   6.384951   6.909533
    32  H    9.674447   8.507420   7.914595   8.132626   9.474274
    33  Cl   6.127167   6.090684   5.977772   6.351676   7.040345
    34  H    3.036753   2.128982   2.499886   3.045827   2.443680
    35  H    3.043509   3.468947   3.822902   3.784996   4.281882
    36  O    2.435985   3.267661   3.811998   2.724460   4.155236
    37  H    3.229122   3.994055   4.446095   3.284169   4.880982
    38  H    9.048498   7.672806   6.943105   7.843197   8.624129
    39  H    7.977828   7.277403   6.825923   7.348577   8.316691
    40  H    7.284199   6.604764   6.200916   6.461011   7.677304
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206954   0.000000
    13  N    2.409724   2.651007   0.000000
    14  H    3.254221   3.572496   1.008242   0.000000
    15  H    2.848205   3.017286   1.010363   1.616067   0.000000
    16  Cu   2.905604   2.273953   2.023093   2.553559   2.512479
    17  H    6.966809   5.835800   6.603399   7.173151   6.448858
    18  H    7.662735   6.535502   7.265327   7.653842   7.428867
    19  H    6.718768   5.563529   6.844804   7.363860   7.131441
    20  C    7.116117   5.941397   7.025379   7.541437   7.173690
    21  C    6.219885   5.051834   6.057000   6.659566   6.042014
    22  H    5.220173   4.026332   5.919264   6.718737   6.014928
    23  C    5.771396   4.585419   6.149302   6.922796   6.096294
    24  H    5.390301   4.275787   5.752673   6.583949   5.548958
    25  O    5.955543   5.067729   5.090698   5.625645   4.638664
    26  C    5.310688   4.244272   4.731041   5.232915   4.764056
    27  H    7.921771   6.724270   7.984425   8.548628   8.085984
    28  N    4.364619   3.323302   4.039616   4.542318   4.364324
    29  C    4.899169   3.979440   4.059043   4.617967   3.798288
    30  O    3.953689   3.224801   2.903733   3.510920   2.583954
    31  H    5.965336   5.218135   4.984222   5.508550   4.363770
    32  H    6.732199   5.555040   7.219674   8.003797   7.139357
    33  Cl   3.838894   3.592680   3.180826   3.139654   4.085768
    34  H    3.445809   4.357614   2.544517   2.494077   2.561634
    35  H    2.078293   2.933768   2.067363   2.239857   2.897208
    36  O    1.307635   2.208076   3.597147   4.356495   3.978412
    37  H    1.867476   2.290831   4.275146   5.101966   4.623879
    38  H    6.079705   5.093081   5.148917   5.466879   5.200987
    39  H    4.983901   4.031550   4.543114   4.877466   4.997883
    40  H    4.174379   3.037789   4.418856   5.051525   4.770056
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.960975   0.000000
    18  H    5.314995   2.476341   0.000000
    19  H    4.845404   3.047937   1.759990   0.000000
    20  C    5.073122   2.126340   1.085839   1.086611   0.000000
    21  C    4.272449   1.085451   2.170445   2.176818   1.524054
    22  H    4.277708   3.053962   3.800102   2.625125   2.793439
    23  C    4.541165   2.129332   3.473399   2.793768   2.522875
    24  H    4.421373   2.493022   4.323255   3.801600   3.479679
    25  O    4.065304   2.479365   4.447167   4.898293   4.252145
    26  C    2.944716   2.103704   2.734465   2.834804   2.517309
    27  H    6.063182   2.447968   1.756191   1.749771   1.084791
    28  N    2.033528   3.416391   3.369348   2.830574   3.070515
    29  C    2.800433   2.695739   4.115231   4.269625   3.876393
    30  O    2.066338   3.882454   5.113939   5.054023   4.854093
    31  H    4.341614   3.397372   5.403314   5.816446   5.202892
    32  H    5.622535   2.445712   3.746880   3.121798   2.754229
    33  Cl   2.287459   6.565526   6.077246   5.482211   6.014903
    34  H    4.545906   8.964094   9.799607   9.324321   9.521346
    35  H    3.257400   8.113026   8.454423   7.700699   8.135159
    36  O    4.180100   7.985105   8.692188   7.585586   8.058072
    37  H    4.485647   7.795200   8.502088   7.266306   7.777849
    38  H    3.415258   2.399545   2.467114   3.137898   2.702207
    39  H    2.546494   3.883907   3.146590   2.687868   3.080630
    40  H    2.509513   3.596126   3.594267   2.563109   3.018195
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.183185   0.000000
    23  C    1.525192   1.087328   0.000000
    24  H    2.181653   1.759969   1.086117   0.000000
    25  O    2.844701   4.133442   3.369170   2.889542   0.000000
    26  C    1.537271   2.878430   2.550285   2.797520   2.369844
    27  H    2.148673   3.114016   2.754597   3.752413   4.846687
    28  N    2.541766   2.874895   3.096691   3.416392   3.584899
    29  C    2.549058   3.552770   3.088392   2.759966   1.296963
    30  O    3.594329   4.101867   3.880262   3.415872   2.205357
    31  H    3.767812   4.827460   4.104122   3.433889   0.961141
    32  H    2.147022   1.743939   1.084595   1.751086   4.083439
    33  Cl   5.740784   5.659450   6.157935   6.321453   6.127119
    34  H    8.476181   8.125758   8.385123   7.827675   7.177462
    35  H    7.380621   6.773965   7.286629   7.007720   6.943110
    36  O    7.207718   5.906907   6.560369   6.168545   7.076017
    37  H    6.982115   5.447390   6.178609   5.833894   7.129751
    38  H    2.141819   3.854661   3.468708   3.777479   2.691828
    39  H    3.018926   3.524071   3.794483   4.283601   4.324759
    40  H    2.576453   2.136174   2.669241   3.088416   4.061181
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.457105   0.000000
    28  N    1.472258   4.081112   0.000000
    29  C    1.509242   4.676088   2.400959   0.000000
    30  O    2.390298   5.710852   2.631428   1.215739   0.000000
    31  H    3.211572   5.781193   4.266893   1.868085   2.297801
    32  H    3.479488   2.540853   4.101402   4.039061   4.901692
    33  Cl   4.490613   7.047587   3.204655   4.851796   4.289172
    34  H    7.212114  10.444927   6.555048   6.347768   5.133716
    35  H    6.174575   9.077629   5.106260   5.809453   4.744650
    36  O    6.451443   8.785165   5.476365   6.076686   5.176713
    37  H    6.416424   8.418972   5.454136   6.160438   5.404832
    38  H    1.087468   3.673238   2.077341   2.067420   2.926098
    39  H    2.059040   4.138519   1.007299   3.199499   3.455504
    40  H    2.060370   3.893554   1.009862   2.955875   3.170710
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.803919   0.000000
    33  Cl   6.498569   7.172311   0.000000
    34  H    6.821322   9.412923   5.189351   0.000000
    35  H    6.920305   8.321386   3.189862   2.498030   0.000000
    36  O    7.060378   7.427188   4.836414   3.935162   2.700814
    37  H    7.187541   6.959910   5.198854   4.861281   3.529073
    38  H    3.523360   4.270375   4.650240   7.640989   6.660117
    39  H    5.049877   4.698666   2.956884   7.056244   5.432793
    40  H    4.740915   3.629651   3.567209   6.825057   5.215110
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960391   0.000000
    38  H    7.280345   7.323119   0.000000
    39  H    6.073857   6.073843   2.214460   0.000000
    40  H    5.125228   4.939225   2.872757   1.614240   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.11D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.737994    0.157922    0.112515
      2          6           0       -3.966675   -0.705065    0.466963
      3          6           0       -5.228464   -0.278670   -0.275806
      4          1           0       -5.409594    0.786484   -0.164525
      5          1           0       -6.083108   -0.805719    0.136458
      6          1           0       -5.171184   -0.506171   -1.333204
      7          6           0       -3.703938   -2.200315    0.318480
      8          1           0       -2.829275   -2.528256    0.873886
      9          1           0       -3.566877   -2.476377   -0.723079
     10          1           0       -4.551128   -2.761039    0.698778
     11          6           0       -2.074565   -0.141415   -1.216540
     12          8           0       -0.876698   -0.193653   -1.354825
     13          7           0       -1.692229    0.106125    1.149747
     14          1           0       -1.974337    0.676926    1.931511
     15          1           0       -1.596632   -0.835171    1.504224
     16         29           0        0.131569    0.678659    0.487275
     17          1           0        4.678098   -1.263899    0.078834
     18          1           0        5.400072    1.099950   -0.073597
     19          1           0        4.479182    1.298053   -1.560298
     20          6           0        4.999713    0.576445   -0.936557
     21          6           0        4.090876   -0.573163   -0.518039
     22          1           0        2.981287   -0.689790   -2.394607
     23          6           0        3.549815   -1.331405   -1.725736
     24          1           0        2.916459   -2.165324   -1.437483
     25          8           0        2.836701   -2.198953    1.450761
     26          6           0        2.978290   -0.071365    0.416602
     27          1           0        5.834612    0.192489   -1.513005
     28          7           0        2.039134    0.889706   -0.184956
     29          6           0        2.155577   -1.180295    1.025887
     30          8           0        0.948099   -1.102304    1.143937
     31          1           0        2.259034   -2.846997    1.863230
     32          1           0        4.376148   -1.732481   -2.302502
     33         17           0       -0.383887    2.905359    0.394636
     34          1           0       -4.135897   -0.497833    1.521612
     35          1           0       -3.053072    1.195483    0.038264
     36          8           0       -2.909336   -0.291428   -2.211810
     37          1           0       -2.423205   -0.434997   -3.027541
     38          1           0        3.445943    0.416680    1.268483
     39          1           0        2.341394    1.836785   -0.022682
     40          1           0        1.998361    0.772834   -1.187203
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5446370      0.1864261      0.1700485
 Leave Link  202 at Sun Jul 25 15:37:17 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2159.2747232173 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2763
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.41%
 GePol: Cavity surface area                          =    369.751 Ang**2
 GePol: Cavity volume                                =    400.852 Ang**3
 Leave Link  301 at Sun Jul 25 15:37:17 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.76D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 15:37:22 2021, MaxMem=  4294967296 cpu:        52.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 15:37:23 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999418    0.034077    0.000308    0.001198 Ang=   3.91 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76250189434    
 Leave Link  401 at Sun Jul 25 15:37:41 2021, MaxMem=  4294967296 cpu:       163.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22902507.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for    652.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.14D-15 for   2327   1362.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    155.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.71D-10 for   2709   1974.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.09D-14 for    155.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.39D-14 for   1644    134.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    303.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.43D-16 for   2714   2575.
 E= -2905.09229958121    
 DIIS: error= 1.76D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09229958121     IErMin= 1 ErrMin= 1.76D-03
 ErrMax= 1.76D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-02 BMatP= 4.93D-02
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 GapD=    0.466 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.82D-03 MaxDP=6.17D-01              OVMax= 1.91D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.99D-03    CP:  1.07D+00
 E= -2905.10888324260     Delta-E=       -0.016583661385 Rises=F Damp=F
 DIIS: error= 4.10D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10888324260     IErMin= 2 ErrMin= 4.10D-04
 ErrMax= 4.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 4.93D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03
 Coeff-Com: -0.906D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.902D-01 0.109D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.66D-04 MaxDP=4.91D-02 DE=-1.66D-02 OVMax= 5.00D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.90D-04    CP:  1.08D+00  1.08D+00
 E= -2905.10935752925     Delta-E=       -0.000474286655 Rises=F Damp=F
 DIIS: error= 3.82D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10935752925     IErMin= 3 ErrMin= 3.82D-04
 ErrMax= 3.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-04 BMatP= 1.45D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03
 Coeff-Com: -0.608D-01 0.517D+00 0.544D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.606D-01 0.515D+00 0.546D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.50D-05 MaxDP=1.06D-02 DE=-4.74D-04 OVMax= 2.82D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.71D-05    CP:  1.08D+00  1.08D+00  8.49D-01
 E= -2905.10950605054     Delta-E=       -0.000148521285 Rises=F Damp=F
 DIIS: error= 1.26D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10950605054     IErMin= 4 ErrMin= 1.26D-04
 ErrMax= 1.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-05 BMatP= 8.88D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03
 Coeff-Com: -0.705D-02 0.981D-02 0.197D+00 0.800D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.704D-02 0.980D-02 0.197D+00 0.801D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.96D-05 MaxDP=3.92D-03 DE=-1.49D-04 OVMax= 8.95D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.26D-05    CP:  1.08D+00  1.08D+00  9.46D-01  9.44D-01
 E= -2905.10952158744     Delta-E=       -0.000015536907 Rises=F Damp=F
 DIIS: error= 9.04D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10952158744     IErMin= 5 ErrMin= 9.04D-05
 ErrMax= 9.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 6.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-02-0.491D-01 0.492D-01 0.425D+00 0.572D+00
 Coeff:      0.252D-02-0.491D-01 0.492D-01 0.425D+00 0.572D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.57D-06 MaxDP=9.76D-04 DE=-1.55D-05 OVMax= 4.44D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.87D-06    CP:  1.08D+00  1.08D+00  9.55D-01  9.83D-01  9.61D-01
 E= -2905.10952591846     Delta-E=       -0.000004331020 Rises=F Damp=F
 DIIS: error= 8.77D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10952591846     IErMin= 6 ErrMin= 8.77D-05
 ErrMax= 8.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-06 BMatP= 1.78D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-02-0.211D-01-0.447D-02 0.750D-01 0.236D+00 0.713D+00
 Coeff:      0.179D-02-0.211D-01-0.447D-02 0.750D-01 0.236D+00 0.713D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.52D-06 MaxDP=1.00D-03 DE=-4.33D-06 OVMax= 5.41D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.69D-06    CP:  1.08D+00  1.08D+00  9.58D-01  1.01D+00  9.61D-01
                    CP:  1.08D+00
 E= -2905.10952824056     Delta-E=       -0.000002322099 Rises=F Damp=F
 DIIS: error= 7.97D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10952824056     IErMin= 7 ErrMin= 7.97D-05
 ErrMax= 7.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 2.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-03 0.921D-02-0.222D-01-0.136D+00-0.122D+00 0.376D+00
 Coeff-Com:  0.895D+00
 Coeff:     -0.112D-03 0.921D-02-0.222D-01-0.136D+00-0.122D+00 0.376D+00
 Coeff:      0.895D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.67D-06 MaxDP=9.46D-04 DE=-2.32D-06 OVMax= 6.99D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.15D-06    CP:  1.08D+00  1.08D+00  9.58D-01  1.02D+00  1.03D+00
                    CP:  1.48D+00  1.44D+00
 E= -2905.10953107315     Delta-E=       -0.000002832585 Rises=F Damp=F
 DIIS: error= 7.07D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10953107315     IErMin= 8 ErrMin= 7.07D-05
 ErrMax= 7.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.85D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-02 0.165D-01-0.412D-02-0.850D-01-0.181D+00-0.301D+00
 Coeff-Com:  0.262D+00 0.129D+01
 Coeff:     -0.116D-02 0.165D-01-0.412D-02-0.850D-01-0.181D+00-0.301D+00
 Coeff:      0.262D+00 0.129D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.63D-06 MaxDP=8.13D-04 DE=-2.83D-06 OVMax= 1.04D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.29D-06    CP:  1.08D+00  1.08D+00  9.55D-01  1.02D+00  1.11D+00
                    CP:  1.94D+00  2.08D+00  2.12D+00
 E= -2905.10953453561     Delta-E=       -0.000003462465 Rises=F Damp=F
 DIIS: error= 5.69D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10953453561     IErMin= 9 ErrMin= 5.69D-05
 ErrMax= 5.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-07 BMatP= 1.18D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.419D-03-0.413D-02 0.264D-01 0.140D+00 0.841D-01-0.640D+00
 Coeff-Com: -0.102D+01 0.442D+00 0.197D+01
 Coeff:     -0.419D-03-0.413D-02 0.264D-01 0.140D+00 0.841D-01-0.640D+00
 Coeff:     -0.102D+01 0.442D+00 0.197D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.42D-03 DE=-3.46D-06 OVMax= 2.18D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.44D-06    CP:  1.08D+00  1.08D+00  9.43D-01  1.05D+00  1.14D+00
                    CP:  2.62D+00  3.00D+00  3.00D+00  2.94D+00
 E= -2905.10953924205     Delta-E=       -0.000004706435 Rises=F Damp=F
 DIIS: error= 2.67D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10953924205     IErMin=10 ErrMin= 2.67D-05
 ErrMax= 2.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 7.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.622D-03-0.125D-01 0.986D-02 0.955D-01 0.141D+00-0.232D-01
 Coeff-Com: -0.472D+00-0.699D+00 0.651D+00 0.131D+01
 Coeff:      0.622D-03-0.125D-01 0.986D-02 0.955D-01 0.141D+00-0.232D-01
 Coeff:     -0.472D+00-0.699D+00 0.651D+00 0.131D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.51D-06 MaxDP=1.02D-03 DE=-4.71D-06 OVMax= 1.64D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.57D-06    CP:  1.08D+00  1.08D+00  9.35D-01  1.07D+00  1.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
 E= -2905.10954054998     Delta-E=       -0.000001307930 Rises=F Damp=F
 DIIS: error= 4.24D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10954054998     IErMin=11 ErrMin= 4.24D-06
 ErrMax= 4.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 2.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-03-0.360D-02 0.194D-03 0.147D-01 0.367D-01 0.598D-01
 Coeff-Com: -0.325D-01-0.274D+00-0.137D-01 0.417D+00 0.795D+00
 Coeff:      0.247D-03-0.360D-02 0.194D-03 0.147D-01 0.367D-01 0.598D-01
 Coeff:     -0.325D-01-0.274D+00-0.137D-01 0.417D+00 0.795D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=1.57D-04 DE=-1.31D-06 OVMax= 2.18D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.90D-07    CP:  1.08D+00  1.08D+00  9.35D-01  1.07D+00  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.14D+00
 E= -2905.10954058424     Delta-E=       -0.000000034263 Rises=F Damp=F
 DIIS: error= 2.09D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10954058424     IErMin=12 ErrMin= 2.09D-06
 ErrMax= 2.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-09 BMatP= 2.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-04 0.129D-02-0.192D-02-0.147D-01-0.142D-01 0.228D-01
 Coeff-Com:  0.996D-01 0.355D-01-0.146D+00-0.122D+00 0.334D+00 0.805D+00
 Coeff:     -0.345D-04 0.129D-02-0.192D-02-0.147D-01-0.142D-01 0.228D-01
 Coeff:      0.996D-01 0.355D-01-0.146D+00-0.122D+00 0.334D+00 0.805D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.35D-07 MaxDP=1.67D-04 DE=-3.43D-08 OVMax= 5.56D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.37D-07    CP:  1.08D+00  1.08D+00  9.34D-01  1.07D+00  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.19D+00  1.17D+00
 E= -2905.10954058942     Delta-E=       -0.000000005180 Rises=F Damp=F
 DIIS: error= 1.86D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10954058942     IErMin=13 ErrMin= 1.86D-06
 ErrMax= 1.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 7.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-04 0.996D-03-0.638D-03-0.752D-02-0.947D-02-0.511D-02
 Coeff-Com:  0.467D-01 0.462D-01-0.455D-01-0.106D+00 0.329D-02 0.297D+00
 Coeff-Com:  0.780D+00
 Coeff:     -0.501D-04 0.996D-03-0.638D-03-0.752D-02-0.947D-02-0.511D-02
 Coeff:      0.467D-01 0.462D-01-0.455D-01-0.106D+00 0.329D-02 0.297D+00
 Coeff:      0.780D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.38D-07 MaxDP=6.60D-05 DE=-5.18D-09 OVMax= 2.08D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  1.08D+00  1.08D+00  9.34D-01  1.07D+00  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.20D+00  1.18D+00  1.46D+00
 E= -2905.10954059101     Delta-E=       -0.000000001589 Rises=F Damp=F
 DIIS: error= 1.74D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10954059101     IErMin=14 ErrMin= 1.74D-06
 ErrMax= 1.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-10 BMatP= 2.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.640D-06-0.177D-03 0.488D-03 0.285D-02 0.255D-02-0.106D-01
 Coeff-Com: -0.183D-01-0.207D-02 0.376D-01 0.125D-01-0.105D+00-0.176D+00
 Coeff-Com:  0.235D+00 0.102D+01
 Coeff:     -0.640D-06-0.177D-03 0.488D-03 0.285D-02 0.255D-02-0.106D-01
 Coeff:     -0.183D-01-0.207D-02 0.376D-01 0.125D-01-0.105D+00-0.176D+00
 Coeff:      0.235D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.95D-07 MaxDP=3.81D-05 DE=-1.59D-09 OVMax= 2.50D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.61D-08    CP:  1.08D+00  1.08D+00  9.34D-01  1.07D+00  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.21D+00  1.19D+00  1.74D+00  1.44D+00
 E= -2905.10954059271     Delta-E=       -0.000000001705 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10954059271     IErMin=15 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-10 BMatP= 9.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-04-0.471D-03 0.310D-03 0.369D-02 0.420D-02 0.241D-02
 Coeff-Com: -0.246D-01-0.188D-01 0.225D-01 0.500D-01-0.115D-01-0.159D+00
 Coeff-Com: -0.379D+00 0.831D-01 0.143D+01
 Coeff:      0.226D-04-0.471D-03 0.310D-03 0.369D-02 0.420D-02 0.241D-02
 Coeff:     -0.246D-01-0.188D-01 0.225D-01 0.500D-01-0.115D-01-0.159D+00
 Coeff:     -0.379D+00 0.831D-01 0.143D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=2.95D-05 DE=-1.71D-09 OVMax= 3.74D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.96D-08    CP:  1.08D+00  1.08D+00  9.34D-01  1.07D+00  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.21D+00  1.24D+00  1.97D+00  1.82D+00  1.87D+00
 E= -2905.10954059424     Delta-E=       -0.000000001530 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10954059424     IErMin=16 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 5.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.530D-06 0.133D-03-0.376D-03-0.208D-02-0.162D-02 0.777D-02
 Coeff-Com:  0.136D-01 0.130D-02-0.280D-01-0.900D-02 0.793D-01 0.128D+00
 Coeff-Com: -0.223D+00-0.828D+00-0.631D-01 0.193D+01
 Coeff:      0.530D-06 0.133D-03-0.376D-03-0.208D-02-0.162D-02 0.777D-02
 Coeff:      0.136D-01 0.130D-02-0.280D-01-0.900D-02 0.793D-01 0.128D+00
 Coeff:     -0.223D+00-0.828D+00-0.631D-01 0.193D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.51D-07 MaxDP=4.31D-05 DE=-1.53D-09 OVMax= 5.92D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.18D-08    CP:  1.08D+00  1.08D+00  9.34D-01  1.07D+00  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.21D+00  1.27D+00  2.30D+00  2.26D+00  2.95D+00
                    CP:  2.58D+00
 E= -2905.10954059586     Delta-E=       -0.000000001622 Rises=F Damp=F
 DIIS: error= 4.68D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10954059586     IErMin=17 ErrMin= 4.68D-07
 ErrMax= 4.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 3.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-04 0.299D-03-0.304D-03-0.266D-02-0.291D-02 0.164D-02
 Coeff-Com:  0.167D-01 0.111D-01-0.213D-01-0.297D-01 0.338D-01 0.131D+00
 Coeff-Com:  0.146D+00-0.313D+00-0.855D+00 0.703D+00 0.118D+01
 Coeff:     -0.119D-04 0.299D-03-0.304D-03-0.266D-02-0.291D-02 0.164D-02
 Coeff:      0.167D-01 0.111D-01-0.213D-01-0.297D-01 0.338D-01 0.131D+00
 Coeff:      0.146D+00-0.313D+00-0.855D+00 0.703D+00 0.118D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=2.92D-05 DE=-1.62D-09 OVMax= 3.77D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.32D-08    CP:  1.08D+00  1.08D+00  9.34D-01  1.07D+00  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.22D+00  1.31D+00  2.45D+00  2.45D+00  3.00D+00
                    CP:  3.00D+00  1.71D+00
 E= -2905.10954059634     Delta-E=       -0.000000000470 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10954059634     IErMin=18 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 1.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.936D-06-0.825D-05 0.515D-04 0.305D-03-0.112D-03-0.813D-03
 Coeff-Com: -0.333D-02 0.172D-02 0.445D-02-0.302D-03-0.162D-01-0.170D-01
 Coeff-Com:  0.892D-01 0.194D+00-0.849D-01-0.463D+00 0.106D+00 0.119D+01
 Coeff:     -0.936D-06-0.825D-05 0.515D-04 0.305D-03-0.112D-03-0.813D-03
 Coeff:     -0.333D-02 0.172D-02 0.445D-02-0.302D-03-0.162D-01-0.170D-01
 Coeff:      0.892D-01 0.194D+00-0.849D-01-0.463D+00 0.106D+00 0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.02D-08 MaxDP=1.12D-05 DE=-4.70D-10 OVMax= 1.17D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.25D-08    CP:  1.08D+00  1.08D+00  9.34D-01  1.07D+00  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.21D+00  1.34D+00  2.45D+00  2.37D+00  3.00D+00
                    CP:  3.00D+00  2.03D+00  1.44D+00
 E= -2905.10954059647     Delta-E=       -0.000000000138 Rises=F Damp=F
 DIIS: error= 7.42D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10954059647     IErMin=19 ErrMin= 7.42D-08
 ErrMax= 7.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-12 BMatP= 2.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-05-0.485D-04 0.538D-04 0.457D-03 0.472D-03-0.331D-03
 Coeff-Com: -0.308D-02-0.143D-02 0.374D-02 0.476D-02-0.735D-02-0.237D-01
 Coeff-Com: -0.229D-01 0.650D-01 0.133D+00-0.125D+00-0.208D+00 0.297D-01
 Coeff-Com:  0.115D+01
 Coeff:      0.176D-05-0.485D-04 0.538D-04 0.457D-03 0.472D-03-0.331D-03
 Coeff:     -0.308D-02-0.143D-02 0.374D-02 0.476D-02-0.735D-02-0.237D-01
 Coeff:     -0.229D-01 0.650D-01 0.133D+00-0.125D+00-0.208D+00 0.297D-01
 Coeff:      0.115D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.19D-08 MaxDP=3.72D-06 DE=-1.38D-10 OVMax= 3.00D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.28D-08    CP:  1.08D+00  1.08D+00  9.34D-01  1.07D+00  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.21D+00  1.34D+00  2.47D+00  2.37D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  1.57D+00  1.12D+00
 E= -2905.10954059646     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 5.76D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10954059647     IErMin=20 ErrMin= 5.76D-08
 ErrMax= 5.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 4.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-06-0.526D-05 0.430D-06 0.145D-04 0.109D-03 0.257D-04
 Coeff-Com:  0.193D-03-0.511D-03-0.190D-03 0.721D-03 0.149D-02-0.130D-02
 Coeff-Com: -0.217D-01-0.260D-01 0.382D-01 0.737D-01-0.576D-01-0.241D+00
 Coeff-Com:  0.213D+00 0.102D+01
 Coeff:      0.384D-06-0.526D-05 0.430D-06 0.145D-04 0.109D-03 0.257D-04
 Coeff:      0.193D-03-0.511D-03-0.190D-03 0.721D-03 0.149D-02-0.130D-02
 Coeff:     -0.217D-01-0.260D-01 0.382D-01 0.737D-01-0.576D-01-0.241D+00
 Coeff:      0.213D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.63D-09 MaxDP=1.22D-06 DE= 1.36D-11 OVMax= 1.30D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10954059627     Delta-E=        0.000000000193 Rises=F Damp=F
 DIIS: error= 4.85D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10954059647     IErMin=20 ErrMin= 4.85D-08
 ErrMax= 4.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 1.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.877D-05-0.144D-04-0.115D-03-0.856D-04 0.811D-04 0.921D-03
 Coeff-Com:  0.135D-03-0.104D-02-0.106D-02 0.272D-02 0.684D-02 0.470D-02
 Coeff-Com: -0.232D-01-0.360D-01 0.425D-01 0.669D-01-0.226D-01-0.447D+00
 Coeff-Com:  0.959D-01 0.131D+01
 Coeff:      0.877D-05-0.144D-04-0.115D-03-0.856D-04 0.811D-04 0.921D-03
 Coeff:      0.135D-03-0.104D-02-0.106D-02 0.272D-02 0.684D-02 0.470D-02
 Coeff:     -0.232D-01-0.360D-01 0.425D-01 0.669D-01-0.226D-01-0.447D+00
 Coeff:      0.959D-01 0.131D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=1.95D-06 DE= 1.93D-10 OVMax= 1.23D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  1.00D+00
 E= -2905.10954059620     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 3.83D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10954059647     IErMin=20 ErrMin= 3.83D-08
 ErrMax= 3.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-13 BMatP= 1.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-05 0.684D-05-0.358D-04-0.192D-04-0.150D-03 0.140D-03
 Coeff-Com:  0.168D-03-0.165D-03-0.560D-03 0.488D-03 0.112D-01 0.141D-01
 Coeff-Com: -0.171D-01-0.447D-01 0.312D-01 0.142D+00-0.149D+00-0.578D+00
 Coeff-Com:  0.795D-01 0.151D+01
 Coeff:      0.105D-05 0.684D-05-0.358D-04-0.192D-04-0.150D-03 0.140D-03
 Coeff:      0.168D-03-0.165D-03-0.560D-03 0.488D-03 0.112D-01 0.141D-01
 Coeff:     -0.171D-01-0.447D-01 0.312D-01 0.142D+00-0.149D+00-0.578D+00
 Coeff:      0.795D-01 0.151D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.63D-09 MaxDP=1.99D-06 DE= 6.55D-11 OVMax= 1.40D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.90D-09    CP:  1.00D+00  1.37D+00
 E= -2905.10954059635     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 2.72D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10954059647     IErMin=20 ErrMin= 2.72D-08
 ErrMax= 2.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-13 BMatP= 6.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.946D-05-0.206D-04 0.351D-04-0.232D-03 0.173D-03 0.127D-03
 Coeff-Com:  0.667D-04-0.955D-03-0.182D-02-0.108D-03 0.979D-02 0.990D-02
 Coeff-Com: -0.192D-01-0.260D-01 0.239D-01 0.215D+00-0.136D+00-0.718D+00
 Coeff-Com:  0.217D+00 0.143D+01
 Coeff:      0.946D-05-0.206D-04 0.351D-04-0.232D-03 0.173D-03 0.127D-03
 Coeff:      0.667D-04-0.955D-03-0.182D-02-0.108D-03 0.979D-02 0.990D-02
 Coeff:     -0.192D-01-0.260D-01 0.239D-01 0.215D+00-0.136D+00-0.718D+00
 Coeff:      0.217D+00 0.143D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.96D-09 MaxDP=1.41D-06 DE=-1.46D-10 OVMax= 1.31D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.07D-09    CP:  1.00D+00  1.20D+00  2.12D+00
 E= -2905.10954059641     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.66D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2905.10954059647     IErMin=20 ErrMin= 1.66D-08
 ErrMax= 1.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 3.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-04 0.169D-04 0.160D-04-0.223D-04-0.552D-04 0.923D-04
 Coeff-Com:  0.250D-04-0.832D-03-0.652D-02-0.588D-02 0.110D-01 0.246D-01
 Coeff-Com: -0.259D-01-0.837D-01 0.158D+00 0.315D+00-0.264D+00-0.861D+00
 Coeff-Com:  0.413D+00 0.133D+01
 Coeff:      0.182D-04 0.169D-04 0.160D-04-0.223D-04-0.552D-04 0.923D-04
 Coeff:      0.250D-04-0.832D-03-0.652D-02-0.588D-02 0.110D-01 0.246D-01
 Coeff:     -0.259D-01-0.837D-01 0.158D+00 0.315D+00-0.264D+00-0.861D+00
 Coeff:      0.413D+00 0.133D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.89D-09 MaxDP=1.20D-06 DE=-6.46D-11 OVMax= 1.09D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.23D-09    CP:  1.00D+00  1.15D+00  2.87D+00  1.90D+00
 E= -2905.10954059632     Delta-E=        0.000000000093 Rises=F Damp=F
 DIIS: error= 7.49D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2905.10954059647     IErMin=20 ErrMin= 7.49D-09
 ErrMax= 7.49D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-14 BMatP= 1.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.297D-04 0.335D-04-0.129D-04 0.956D-05-0.528D-05 0.135D-03
 Coeff-Com:  0.636D-04-0.426D-03-0.211D-02-0.968D-03 0.385D-02 0.637D-02
 Coeff-Com: -0.290D-02-0.583D-01 0.457D-01 0.219D+00-0.116D+00-0.513D+00
 Coeff-Com:  0.121D+00 0.130D+01
 Coeff:     -0.297D-04 0.335D-04-0.129D-04 0.956D-05-0.528D-05 0.135D-03
 Coeff:      0.636D-04-0.426D-03-0.211D-02-0.968D-03 0.385D-02 0.637D-02
 Coeff:     -0.290D-02-0.583D-01 0.457D-01 0.219D+00-0.116D+00-0.513D+00
 Coeff:      0.121D+00 0.130D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.24D-09 MaxDP=8.28D-07 DE= 9.28D-11 OVMax= 5.84D-07

 Error on total polarization charges =  0.01683
 SCF Done:  E(UBHandHLYP) =  -2905.10954060     A.U. after   25 cycles
            NFock= 25  Conv=0.42D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900720539383D+03 PE=-1.119290395142D+04 EE= 3.227799148225D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sun Jul 25 16:01:19 2021, MaxMem=  4294967296 cpu:     13541.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.13798036D+03


 **** Warning!!: The largest beta MO coefficient is  0.13769522D+03

 Leave Link  801 at Sun Jul 25 16:01:19 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 16:01:27 2021, MaxMem=  4294967296 cpu:        76.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 16:01:27 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     250
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 16:28:52 2021, MaxMem=  4294967296 cpu:     14706.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.76D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.56D+01 4.89D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.45D-01 1.68D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.00D-03 7.79D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.18D-05 7.49D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.85D-07 5.73D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.96D-09 4.60D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.44D-11 4.41D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.51D-13 4.26D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D-14 7.86D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.54D-16 1.40D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.58 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 18:30:04 2021, MaxMem=  4294967296 cpu:     78042.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     250
 Leave Link  701 at Sun Jul 25 18:30:46 2021, MaxMem=  4294967296 cpu:       448.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 18:30:46 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 18:44:39 2021, MaxMem=  4294967296 cpu:      9440.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.25817953D+00-3.10666795D+00 7.26151661D-01
 Polarizability= 2.40998107D+02-2.38159836D+00 2.13072371D+02
                -2.55612270D+00-2.96126457D+00 1.95673958D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000086125   -0.000049844    0.000033808
      2        6           0.000045581   -0.000034896    0.000095249
      3        6           0.000003504   -0.000023625   -0.000014279
      4        1           0.000000542   -0.000013618   -0.000017914
      5        1           0.000016262   -0.000000237   -0.000022665
      6        1           0.000004340   -0.000009624   -0.000012697
      7        6           0.000032011    0.000001352    0.000028469
      8        1           0.000052588    0.000025998   -0.000119347
      9        1          -0.000012163   -0.000009889    0.000004143
     10        1           0.000015452   -0.000010873    0.000011744
     11        6          -0.000244061    0.000075345   -0.000069426
     12        8           0.000031442    0.000042912   -0.000086666
     13        7          -0.000028342   -0.000027278    0.000003627
     14        1          -0.000206625    0.000107655    0.000068340
     15        1          -0.000092559   -0.000061720    0.000037958
     16       29          -0.000016099    0.000022420    0.000022777
     17        1          -0.000013166    0.000024285   -0.000004970
     18        1          -0.000020131    0.000002317    0.000062343
     19        1          -0.000012309   -0.000025722    0.000028064
     20        6          -0.000024317   -0.000034709   -0.000059996
     21        6           0.000050508   -0.000005171    0.000092288
     22        1          -0.000027796   -0.000002907    0.000029727
     23        6          -0.000015869   -0.000015497   -0.000049400
     24        1           0.000027996    0.000018333   -0.000059010
     25        8           0.000045707   -0.000096997    0.000013291
     26        6          -0.000065886    0.000026280   -0.000033524
     27        1          -0.000003798    0.000007024   -0.000007411
     28        7          -0.000167462    0.000106270   -0.000000932
     29        6          -0.000232094   -0.000102488    0.000169756
     30        8           0.000157449    0.000107913   -0.000078991
     31        1          -0.000001050   -0.000028709    0.000028979
     32        1          -0.000010851    0.000005820    0.000012335
     33       17           0.000156636   -0.000012557    0.000077175
     34        1           0.000027146    0.000036510   -0.000036847
     35        1           0.000055504   -0.000099808   -0.000101942
     36        8           0.000099593   -0.000012965   -0.000012649
     37        1          -0.000014638    0.000021248    0.000012747
     38        1           0.000065012    0.000037171   -0.000098330
     39        1           0.000126387    0.000063667    0.000062861
     40        1           0.000109429   -0.000053386   -0.000008686
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000244061 RMS     0.000067840
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sun Jul 25 18:44:40 2021, MaxMem=  4294967296 cpu:        11.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000485781 RMS     0.000101439
 Search for a local minimum.
 Step number  10 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10144D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.70D-04 DEPred=-3.04D-04 R= 8.90D-01
 TightC=F SS=  1.41D+00  RLast= 3.47D-01 DXNew= 6.0000D-01 1.0402D+00
 Trust test= 8.90D-01 RLast= 3.47D-01 DXMaxT set to 6.00D-01
 ITU=  1  0 -1  0  1  1  1  0 -1  0
     Eigenvalues ---    0.00053   0.00136   0.00170   0.00200   0.00230
     Eigenvalues ---    0.00302   0.00319   0.00376   0.00575   0.00700
     Eigenvalues ---    0.01089   0.01206   0.01929   0.01947   0.02111
     Eigenvalues ---    0.02438   0.03517   0.03626   0.03761   0.03796
     Eigenvalues ---    0.03939   0.03969   0.04301   0.04499   0.04554
     Eigenvalues ---    0.04593   0.04666   0.04706   0.04743   0.04783
     Eigenvalues ---    0.04819   0.04850   0.04903   0.04922   0.04964
     Eigenvalues ---    0.05003   0.05008   0.05223   0.05355   0.05778
     Eigenvalues ---    0.05921   0.06142   0.06224   0.06982   0.07947
     Eigenvalues ---    0.08821   0.09197   0.09912   0.10904   0.12195
     Eigenvalues ---    0.12594   0.12635   0.12946   0.12957   0.13427
     Eigenvalues ---    0.13553   0.14023   0.14088   0.15226   0.15294
     Eigenvalues ---    0.15593   0.15599   0.16057   0.16106   0.17106
     Eigenvalues ---    0.17861   0.18930   0.19093   0.19591   0.20084
     Eigenvalues ---    0.20521   0.21002   0.25441   0.25517   0.25905
     Eigenvalues ---    0.27171   0.27333   0.28275   0.30535   0.30567
     Eigenvalues ---    0.31564   0.32121   0.34168   0.34258   0.34853
     Eigenvalues ---    0.34863   0.34997   0.35043   0.35168   0.35223
     Eigenvalues ---    0.35290   0.35358   0.35469   0.35668   0.35769
     Eigenvalues ---    0.35808   0.36123   0.36154   0.36243   0.36309
     Eigenvalues ---    0.38339   0.42153   0.46740   0.47033   0.47592
     Eigenvalues ---    0.47837   0.48309   0.51913   0.55035   0.55295
     Eigenvalues ---    0.71500   0.85504   0.88817   1.37639
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8
 RFO step:  Lambda=-8.92677949D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.53D-03 SmlDif=  1.00D-05
 RMS Error=  0.7063363995D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.18657   -0.08467   -0.10190
 Iteration  1 RMS(Cart)=  0.06103099 RMS(Int)=  0.00054463
 Iteration  2 RMS(Cart)=  0.00146743 RMS(Int)=  0.00007702
 Iteration  3 RMS(Cart)=  0.00000102 RMS(Int)=  0.00007702
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007702
 ITry= 1 IFail=0 DXMaxC= 2.26D-01 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91535  -0.00012   0.00086  -0.00044   0.00042   2.91577
    R2        2.86350   0.00010  -0.00015   0.00004  -0.00011   2.86339
    R3        2.78512  -0.00005   0.00098  -0.00050   0.00048   2.78561
    R4        2.05392  -0.00014  -0.00012  -0.00027  -0.00040   2.05352
    R5        2.88184  -0.00004  -0.00009  -0.00042  -0.00051   2.88132
    R6        2.88259   0.00004   0.00052  -0.00023   0.00029   2.88288
    R7        2.05613  -0.00004  -0.00024  -0.00009  -0.00032   2.05580
    R8        2.05255  -0.00002  -0.00008  -0.00003  -0.00011   2.05243
    R9        2.05117  -0.00001   0.00005  -0.00008  -0.00003   2.05114
   R10        2.04678   0.00000   0.00003   0.00003   0.00006   2.04684
   R11        2.05369   0.00000   0.00028  -0.00006   0.00022   2.05391
   R12        2.05263  -0.00001   0.00003  -0.00009  -0.00005   2.05257
   R13        2.04996   0.00000  -0.00006  -0.00004  -0.00010   2.04985
   R14        2.28081   0.00004  -0.00006   0.00029   0.00023   2.28104
   R15        2.47107  -0.00006   0.00002  -0.00052  -0.00050   2.47058
   R16        1.90530   0.00013   0.00003   0.00018   0.00021   1.90551
   R17        1.90931   0.00005   0.00002   0.00001   0.00002   1.90933
   R18        3.82309   0.00012   0.00192  -0.00022   0.00169   3.82478
   R19        3.84281  -0.00001   0.00096   0.00000   0.00097   3.84378
   R20        4.32267  -0.00001   0.00029  -0.00251  -0.00221   4.32046
   R21        2.05120  -0.00003  -0.00001  -0.00011  -0.00012   2.05109
   R22        2.05194   0.00004   0.00001   0.00012   0.00013   2.05206
   R23        2.05340  -0.00002  -0.00001  -0.00007  -0.00008   2.05332
   R24        2.88004  -0.00008  -0.00004  -0.00013  -0.00018   2.87987
   R25        2.04996   0.00001   0.00000   0.00000   0.00001   2.04996
   R26        2.88219   0.00010  -0.00025   0.00027   0.00002   2.88222
   R27        2.90502  -0.00003  -0.00005   0.00053   0.00047   2.90550
   R28        2.05475   0.00001   0.00000   0.00007   0.00008   2.05483
   R29        2.05246  -0.00002   0.00019  -0.00022  -0.00003   2.05244
   R30        2.04959  -0.00002   0.00003  -0.00009  -0.00007   2.04952
   R31        2.45090   0.00013  -0.00003   0.00066   0.00063   2.45153
   R32        1.81629   0.00002   0.00003  -0.00005  -0.00002   1.81627
   R33        2.78216   0.00000  -0.00003   0.00047   0.00044   2.78261
   R34        2.85205   0.00012   0.00002   0.00004   0.00007   2.85212
   R35        2.05502  -0.00006   0.00011  -0.00064  -0.00053   2.05449
   R36        1.90352   0.00012  -0.00007   0.00035   0.00027   1.90379
   R37        1.90836  -0.00002  -0.00005   0.00000  -0.00005   1.90831
   R38        2.29741  -0.00017  -0.00001  -0.00064  -0.00065   2.29677
   R39        1.81488  -0.00002  -0.00002  -0.00001  -0.00002   1.81486
    A1        2.02607  -0.00007  -0.00449   0.00114  -0.00334   2.02273
    A2        1.96466  -0.00049   0.00049  -0.00475  -0.00425   1.96041
    A3        1.89528   0.00022   0.00109  -0.00030   0.00079   1.89607
    A4        1.87514   0.00048   0.00220   0.00333   0.00550   1.88064
    A5        1.82924  -0.00016   0.00105  -0.00135  -0.00033   1.82892
    A6        1.86223   0.00003   0.00002   0.00231   0.00230   1.86453
    A7        1.97214   0.00015  -0.00021   0.00167   0.00145   1.97359
    A8        1.97011  -0.00014  -0.00094  -0.00103  -0.00197   1.96814
    A9        1.81319  -0.00003   0.00128  -0.00181  -0.00053   1.81266
   A10        1.94892  -0.00004  -0.00014  -0.00058  -0.00072   1.94820
   A11        1.86520  -0.00001   0.00020   0.00088   0.00108   1.86628
   A12        1.88371   0.00007   0.00001   0.00089   0.00091   1.88462
   A13        1.94150   0.00001  -0.00007   0.00003  -0.00005   1.94145
   A14        1.90786  -0.00001   0.00015  -0.00008   0.00007   1.90793
   A15        1.95305  -0.00001  -0.00004  -0.00028  -0.00031   1.95274
   A16        1.88174   0.00001  -0.00009   0.00035   0.00025   1.88199
   A17        1.89106   0.00001   0.00003   0.00012   0.00015   1.89122
   A18        1.88646   0.00000   0.00002  -0.00012  -0.00009   1.88637
   A19        1.96565   0.00008  -0.00011   0.00150   0.00139   1.96704
   A20        1.94357  -0.00002  -0.00046  -0.00062  -0.00108   1.94249
   A21        1.91563   0.00000   0.00024   0.00011   0.00035   1.91597
   A22        1.88789  -0.00006  -0.00064  -0.00074  -0.00138   1.88651
   A23        1.86859  -0.00001   0.00091  -0.00040   0.00051   1.86909
   A24        1.87899   0.00000   0.00012   0.00010   0.00022   1.87921
   A25        2.14548   0.00010   0.00102   0.00071   0.00173   2.14720
   A26        1.99406   0.00000  -0.00098  -0.00020  -0.00118   1.99288
   A27        2.14290  -0.00010   0.00003  -0.00057  -0.00054   2.14236
   A28        1.90419  -0.00024  -0.00011  -0.00212  -0.00190   1.90229
   A29        1.92494  -0.00010   0.00134  -0.00305  -0.00197   1.92297
   A30        1.98151   0.00033   0.00039   0.00575   0.00625   1.98776
   A31        1.85655   0.00006  -0.00083   0.00075  -0.00017   1.85638
   A32        1.92402   0.00006   0.00057  -0.00180  -0.00130   1.92272
   A33        1.86841  -0.00013  -0.00143   0.00019  -0.00131   1.86711
   A34        1.65650   0.00047   0.00149   0.00085   0.00248   1.65898
   A35        1.66792  -0.00006   0.00247  -0.00064   0.00196   1.66987
   A36        1.88878   0.00001   0.00013  -0.00042  -0.00029   1.88850
   A37        1.94475  -0.00003  -0.00013   0.00000  -0.00014   1.94461
   A38        1.88514   0.00002   0.00015   0.00026   0.00042   1.88555
   A39        1.95292  -0.00003  -0.00027   0.00038   0.00011   1.95304
   A40        1.87414   0.00001   0.00009  -0.00017  -0.00008   1.87405
   A41        1.91548   0.00002   0.00005  -0.00007  -0.00001   1.91547
   A42        1.88431   0.00002  -0.00004   0.00014   0.00011   1.88442
   A43        1.88701  -0.00001   0.00036  -0.00006   0.00029   1.88730
   A44        1.83893   0.00003  -0.00008   0.00049   0.00041   1.83935
   A45        1.94884  -0.00001  -0.00039   0.00007  -0.00032   1.94852
   A46        1.93085  -0.00007  -0.00014   0.00004  -0.00010   1.93075
   A47        1.96813   0.00004   0.00030  -0.00062  -0.00032   1.96781
   A48        1.95976  -0.00004  -0.00042   0.00038  -0.00003   1.95972
   A49        1.95889   0.00009   0.00052  -0.00014   0.00038   1.95927
   A50        1.91202   0.00000  -0.00005   0.00026   0.00021   1.91224
   A51        1.88749  -0.00003   0.00016  -0.00063  -0.00047   1.88702
   A52        1.86445   0.00001  -0.00013   0.00013   0.00000   1.86445
   A53        1.87705  -0.00004  -0.00011   0.00000  -0.00012   1.87693
   A54        1.93319   0.00003   0.00013  -0.00008   0.00005   1.93324
   A55        2.01124  -0.00010   0.00038  -0.00190  -0.00153   2.00971
   A56        1.98245   0.00014   0.00032  -0.00160  -0.00128   1.98117
   A57        1.88760  -0.00001  -0.00069  -0.00026  -0.00095   1.88666
   A58        1.87220  -0.00003   0.00007   0.00151   0.00158   1.87378
   A59        1.87699   0.00004   0.00029   0.00065   0.00094   1.87793
   A60        1.82134  -0.00004  -0.00046   0.00210   0.00165   1.82298
   A61        1.97748  -0.00022   0.00143   0.00113   0.00248   1.97996
   A62        1.90266   0.00018  -0.00080   0.00359   0.00286   1.90552
   A63        1.85271   0.00005  -0.00229  -0.00084  -0.00307   1.84964
   A64        1.93534   0.00000   0.00007  -0.00122  -0.00131   1.93403
   A65        1.93448   0.00005   0.00178  -0.00322  -0.00147   1.93301
   A66        1.85543  -0.00005  -0.00037   0.00063   0.00038   1.85582
   A67        2.00762   0.00011  -0.00006  -0.00068  -0.00074   2.00688
   A68        2.14144   0.00006  -0.00015   0.00043   0.00028   2.14172
   A69        2.13350  -0.00017   0.00020   0.00032   0.00053   2.13403
   A70        1.91824   0.00002   0.00008   0.00034   0.00042   1.91865
   A71        3.32442   0.00041   0.00396   0.00021   0.00444   3.32886
   A72        3.15316   0.00026   0.01785  -0.01191   0.00577   3.15893
    D1       -1.34949   0.00010  -0.00775   0.00033  -0.00741  -1.35689
    D2        0.88290   0.00007  -0.00896   0.00008  -0.00887   0.87404
    D3        2.91881   0.00007  -0.00863  -0.00045  -0.00907   2.90974
    D4        2.76274  -0.00009  -0.00746  -0.00109  -0.00856   2.75418
    D5       -1.28805  -0.00012  -0.00866  -0.00135  -0.01002  -1.29807
    D6        0.74785  -0.00013  -0.00834  -0.00187  -0.01022   0.73763
    D7        0.70484   0.00001  -0.00847  -0.00090  -0.00937   0.69547
    D8        2.93723  -0.00002  -0.00968  -0.00115  -0.01083   2.92641
    D9       -1.31004  -0.00002  -0.00935  -0.00167  -0.01103  -1.32107
   D10       -2.39537   0.00013   0.01346   0.00236   0.01584  -2.37954
   D11        0.78662   0.00015   0.01166   0.00400   0.01567   0.80229
   D12       -0.17902  -0.00017   0.01259  -0.00035   0.01223  -0.16680
   D13        3.00297  -0.00014   0.01079   0.00129   0.01206   3.01503
   D14        1.79734   0.00000   0.01397   0.00305   0.01702   1.81436
   D15       -1.30385   0.00003   0.01216   0.00469   0.01685  -1.28700
   D16       -1.32788  -0.00001  -0.02146  -0.02264  -0.04400  -1.37188
   D17        0.70530  -0.00014  -0.02176  -0.02472  -0.04643   0.65886
   D18        2.80202  -0.00015  -0.02237  -0.02275  -0.04528   2.75674
   D19        2.70342   0.00005  -0.01767  -0.02324  -0.04080   2.66262
   D20       -1.54658  -0.00007  -0.01798  -0.02532  -0.04324  -1.58982
   D21        0.55014  -0.00009  -0.01859  -0.02336  -0.04208   0.50806
   D22        0.74941   0.00001  -0.01983  -0.02426  -0.04399   0.70542
   D23        2.78259  -0.00012  -0.02013  -0.02634  -0.04643   2.73616
   D24       -1.40387  -0.00013  -0.02075  -0.02437  -0.04527  -1.44915
   D25       -0.89941  -0.00004  -0.00406  -0.00070  -0.00476  -0.90417
   D26       -2.97547  -0.00005  -0.00399  -0.00110  -0.00509  -2.98056
   D27        1.21858  -0.00003  -0.00410  -0.00072  -0.00482   1.21376
   D28        3.14036   0.00005  -0.00245  -0.00020  -0.00265   3.13771
   D29        1.06431   0.00004  -0.00239  -0.00059  -0.00298   1.06133
   D30       -1.02483   0.00005  -0.00250  -0.00021  -0.00271  -1.02754
   D31        1.08415  -0.00001  -0.00251  -0.00149  -0.00400   1.08015
   D32       -0.99191  -0.00002  -0.00245  -0.00188  -0.00433  -0.99624
   D33       -3.08104   0.00000  -0.00256  -0.00151  -0.00407  -3.08510
   D34        0.93599  -0.00011  -0.00551  -0.01367  -0.01918   0.91681
   D35       -1.18833  -0.00007  -0.00426  -0.01333  -0.01759  -1.20592
   D36        3.01593  -0.00006  -0.00427  -0.01314  -0.01741   2.99852
   D37       -3.10271  -0.00004  -0.00673  -0.01274  -0.01946  -3.12218
   D38        1.05616   0.00000  -0.00547  -0.01240  -0.01788   1.03828
   D39       -1.02277   0.00001  -0.00549  -0.01221  -0.01770  -1.04046
   D40       -1.05765  -0.00003  -0.00656  -0.01145  -0.01801  -1.07566
   D41        3.10122   0.00000  -0.00531  -0.01111  -0.01642   3.08480
   D42        1.02230   0.00001  -0.00532  -0.01092  -0.01624   1.00606
   D43        3.09324  -0.00003   0.00215  -0.00203   0.00012   3.09336
   D44       -0.00802  -0.00001   0.00031  -0.00042  -0.00011  -0.00812
   D45        1.28585   0.00010   0.01321   0.04514   0.05864   1.34449
   D46       -0.85654   0.00012   0.01267   0.04513   0.05761  -0.79893
   D47       -2.86887   0.00009   0.01416   0.04506   0.05919  -2.80968
   D48       -2.38851   0.00022   0.01611   0.05431   0.07016  -2.31835
   D49        1.72083   0.00016   0.00951   0.05725   0.06628   1.78711
   D50       -0.30868   0.00006   0.01425   0.05226   0.06625  -0.24243
   D51        1.68520   0.00006   0.01481   0.05363   0.06874   1.75393
   D52       -0.48865   0.00001   0.00821   0.05657   0.06486  -0.42379
   D53       -2.51816  -0.00010   0.01295   0.05158   0.06483  -2.45334
   D54       -0.30803   0.00003   0.01221   0.05427   0.06663  -0.24140
   D55       -2.48188  -0.00002   0.00560   0.05721   0.06275  -2.41912
   D56        1.77180  -0.00013   0.01034   0.05222   0.06272   1.83452
   D57        2.54731  -0.00009  -0.00255   0.01090   0.00833   2.55564
   D58        0.38332  -0.00007  -0.00304   0.00899   0.00612   0.38944
   D59       -1.60887  -0.00013  -0.00105   0.00699   0.00589  -1.60298
   D60       -1.04774  -0.00002   0.00004  -0.00364  -0.00360  -1.05133
   D61       -3.11976  -0.00002  -0.00014  -0.00369  -0.00383  -3.12360
   D62        0.95612  -0.00001  -0.00015  -0.00295  -0.00310   0.95302
   D63        3.11817   0.00001   0.00016  -0.00337  -0.00321   3.11496
   D64        1.04615   0.00001  -0.00003  -0.00342  -0.00345   1.04270
   D65       -1.16116   0.00002  -0.00003  -0.00268  -0.00271  -1.16387
   D66        1.03950   0.00001   0.00019  -0.00336  -0.00317   1.03633
   D67       -1.03253   0.00001   0.00000  -0.00341  -0.00341  -1.03594
   D68        3.04335   0.00001   0.00000  -0.00267  -0.00267   3.04068
   D69       -3.10112   0.00000   0.00398  -0.01331  -0.00932  -3.11045
   D70        1.05130   0.00000   0.00369  -0.01266  -0.00896   1.04234
   D71       -1.03253  -0.00001   0.00353  -0.01274  -0.00920  -1.04173
   D72       -1.03071   0.00002   0.00394  -0.01314  -0.00920  -1.03990
   D73        3.12172   0.00001   0.00365  -0.01249  -0.00884   3.11288
   D74        1.03789   0.00001   0.00349  -0.01256  -0.00908   1.02881
   D75        1.15610  -0.00005   0.00369  -0.01352  -0.00983   1.14627
   D76       -0.97466  -0.00006   0.00340  -0.01287  -0.00947  -0.98413
   D77       -3.05849  -0.00006   0.00324  -0.01294  -0.00971  -3.06820
   D78       -3.13835  -0.00001   0.00486  -0.00275   0.00211  -3.13625
   D79       -0.96849  -0.00002   0.00556  -0.00365   0.00191  -0.96658
   D80        1.04441   0.00001   0.00474  -0.00215   0.00260   1.04701
   D81        1.11266  -0.00001   0.00502  -0.00321   0.00180   1.11446
   D82       -3.00066  -0.00002   0.00571  -0.00411   0.00160  -2.99906
   D83       -0.98776   0.00001   0.00490  -0.00261   0.00229  -0.98547
   D84       -1.08388   0.00002   0.00540  -0.00286   0.00254  -1.08133
   D85        1.08599   0.00001   0.00610  -0.00376   0.00234   1.08834
   D86        3.09889   0.00004   0.00528  -0.00225   0.00304   3.10192
   D87        3.09427  -0.00002  -0.00084   0.00241   0.00157   3.09585
   D88       -0.01027  -0.00002  -0.00059   0.00034  -0.00025  -0.01052
   D89        2.52411  -0.00005  -0.00589  -0.01380  -0.01965   2.50446
   D90       -1.61303   0.00002  -0.00585  -0.00919  -0.01507  -1.62810
   D91        0.44348   0.00000  -0.00515  -0.01121  -0.01635   0.42713
   D92        0.29757  -0.00013  -0.00666  -0.01148  -0.01810   0.27947
   D93        2.44362  -0.00006  -0.00662  -0.00687  -0.01353   2.43009
   D94       -1.78306  -0.00009  -0.00592  -0.00889  -0.01481  -1.79786
   D95       -1.65286  -0.00010  -0.00631  -0.01489  -0.02116  -1.67402
   D96        0.49319  -0.00002  -0.00627  -0.01028  -0.01658   0.47661
   D97        2.54970  -0.00005  -0.00557  -0.01230  -0.01786   2.53184
   D98        0.75181   0.00007   0.00100   0.01142   0.01242   0.76423
   D99       -2.42664   0.00007   0.00074   0.01348   0.01422  -2.41242
   D100       2.99504   0.00001   0.00179   0.00893   0.01072   3.00576
   D101      -0.18341   0.00001   0.00154   0.01099   0.01253  -0.17089
   D102      -1.29994   0.00003   0.00194   0.01125   0.01319  -1.28675
   D103       1.80480   0.00003   0.00169   0.01331   0.01500   1.81979
         Item               Value     Threshold  Converged?
 Maximum Force            0.000486     0.000450     NO 
 RMS     Force            0.000101     0.000300     YES
 Maximum Displacement     0.225953     0.001800     NO 
 RMS     Displacement     0.060943     0.001200     NO 
 Predicted change in Energy=-4.851785D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 18:44:52 2021, MaxMem=  4294967296 cpu:       123.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.829700    0.148083    0.461838
      2          6           0       -4.022208   -0.827067    0.373943
      3          6           0       -5.317571   -0.149606   -0.059505
      4          1           0       -5.529793    0.721890    0.552926
      5          1           0       -6.142590   -0.845489    0.055453
      6          1           0       -5.282784    0.162231   -1.096203
      7          6           0       -3.718353   -2.056002   -0.477353
      8          1           0       -2.807790   -2.564054   -0.170650
      9          1           0       -3.621446   -1.794558   -1.527131
     10          1           0       -4.528099   -2.772454   -0.389844
     11          6           0       -2.193414    0.535903   -0.857514
     12          8           0       -0.998667    0.586397   -1.022031
     13          7           0       -1.761589   -0.351890    1.346189
     14          1           0       -2.027769   -0.191380    2.305438
     15          1           0       -1.662350   -1.351952    1.241859
     16         29           0        0.054345    0.463576    0.980243
     17          1           0        4.508361   -1.061167   -0.577711
     18          1           0        5.307409    1.071544    0.397653
     19          1           0        4.320626    1.976326   -0.744544
     20          6           0        4.845071    1.038284   -0.584350
     21          6           0        3.916953   -0.162582   -0.722099
     22          1           0        2.698152    0.658663   -2.336552
     23          6           0        3.284183   -0.228375   -2.108288
     24          1           0        2.642693   -1.096731   -2.226892
     25          8           0        2.715490   -2.535585    0.294981
     26          6           0        2.874809   -0.174076    0.408289
     27          1           0        5.634880    0.978034   -1.325531
     28          7           0        1.941537    0.964886    0.410576
     29          6           0        2.046534   -1.435053    0.450857
     30          8           0        0.848428   -1.417908    0.654417
     31          1           0        2.137579   -3.299601    0.372879
     32          1           0        4.063017   -0.292184   -2.860364
     33         17           0       -0.404746    2.449987    2.014901
     34          1           0       -4.165358   -1.156831    1.400713
     35          1           0       -3.178019    1.085119    0.887868
     36          8           0       -3.050104    0.857825   -1.791147
     37          1           0       -2.582618    1.133269   -2.583560
     38          1           0        3.405590   -0.165996    1.357070
     39          1           0        2.280978    1.704592    1.004341
     40          1           0        1.856810    1.359941   -0.514907
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542958   0.000000
     3  C    2.559282   1.524729   0.000000
     4  H    2.761894   2.168898   1.086100   0.000000
     5  H    3.482467   2.144247   1.085414   1.754900   0.000000
     6  H    2.906082   2.174648   1.083141   1.758937   1.755300
     7  C    2.555342   1.525553   2.523181   3.472675   2.761548
     8  H    2.784997   2.188268   3.484382   4.327851   3.758388
     9  H    2.890798   2.170422   2.781481   3.781658   3.124335
    10  H    3.484173   2.150309   2.758936   3.755349   2.553050
    11  C    1.515241   2.592039   3.296529   3.627032   4.282260
    12  O    2.397220   3.617793   4.485654   4.798953   5.447129
    13  N    1.474079   2.506282   3.829087   3.997703   4.593779
    14  H    2.038919   2.848255   4.051851   4.021136   4.735192
    15  H    2.054567   2.568601   4.061999   4.442136   4.662255
    16  Cu   2.947200   4.318754   5.505865   5.606418   6.400850
    17  H    7.509333   8.586679   9.881722  10.257786  10.671934
    18  H    8.189593   9.520874  10.704691  10.843953  11.614413
    19  H    7.478301   8.872029   9.893620  10.014380  10.866532
    20  C    7.796735   9.111888  10.245284  10.441807  11.166318
    21  C    6.856788   8.041960   9.258274   9.573348  10.112633
    22  H    6.216818   7.397122   8.371981   8.720790   9.281319
    23  C    6.642803   7.739719   8.842731   9.255876   9.691576
    24  H    6.223015   7.159467   8.304242   8.821809   9.080387
    25  O    6.162714   6.951391   8.387409   8.869181   9.021052
    26  C    5.713849   6.927945   8.205762   8.453462   9.049241
    27  H    8.690950   9.970253  11.082897  11.324493  11.997548
    28  N    4.840918   6.227253   7.359193   7.476636   8.291964
    29  C    5.126801   6.099605   7.492856   7.878042   8.219834
    30  O    4.002254   4.914352   6.335442   6.728354   7.039940
    31  H    6.047173   6.637499   8.104856   8.659874   8.642027
    32  H    7.664228   8.724546   9.790842  10.232346  10.628384
    33  Cl   3.686619   5.149549   5.932697   5.602660   6.900902
    34  H    2.090041   1.087885   2.115263   2.471846   2.411660
    35  H    1.086676   2.152494   2.645703   2.403116   3.634397
    36  O    2.372394   2.910578   3.025708   3.414969   3.984304
    37  H    3.210309   3.829120   3.936571   4.323496   4.853171
    38  H    6.307053   7.521684   8.837448   9.015324   9.660417
    39  H    5.369921   6.821792   7.893527   7.885279   8.852107
    40  H    4.938219   6.335291   7.345602   7.490614   8.317429
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784057   0.000000
     8  H    3.796692   1.086880   0.000000
     9  H    2.602838   1.086176   1.759034   0.000000
    10  H    3.111409   1.084735   1.746694   1.752633   0.000000
    11  C    3.121027   3.031161   3.234034   2.814021   4.076113
    12  O    4.305702   3.830879   3.731369   3.578134   4.913088
    13  N    4.316064   3.171471   2.879064   3.714341   4.065282
    14  H    4.721369   3.752174   3.516963   4.449558   4.492008
    15  H    4.568022   2.771015   2.185499   3.420711   3.590654
    16  Cu   5.734751   4.765092   4.322373   4.989742   5.774757
    17  H    9.880893   8.287255   7.480002   8.217848   9.198989
    18  H   10.733622   9.592265   8.910499   9.573076  10.589319
    19  H    9.779575   8.997568   8.471052   8.826580  10.048714
    20  C   10.178551   9.105948   8.468428   8.977513  10.120073
    21  C    9.213068   7.870377   7.161936   7.754926   8.845379
    22  H    8.091987   7.210934   6.737391   6.827209   8.232918
    23  C    8.635381   7.418603   6.806025   7.104814   8.393875
    24  H    8.104112   6.666633   6.007407   6.341614   7.589667
    25  O    8.554881   6.497756   5.542946   6.635207   7.279744
    26  C    8.301983   6.913450   6.191857   6.969443   7.886167
    27  H   10.950503   9.869536   9.228154   9.664755  10.873262
    28  N    7.423304   6.476768   5.945363   6.505076   7.514290
    29  C    7.659217   5.872058   5.022487   6.013956   6.761746
    30  O    6.569115   4.748005   3.919479   4.988065   5.642013
    31  H    8.318910   6.046600   5.029227   6.248325   6.729851
    32  H    9.521699   8.327035   7.720359   7.942645   9.276986
    33  Cl   6.221579   6.123336   5.974266   6.396038   7.075219
    34  H    3.036965   2.129660   2.508475   3.045457   2.438834
    35  H    3.036165   3.467338   3.817590   3.784361   4.282071
    36  O    2.439601   3.265424   3.793940   2.726036   4.162576
    37  H    3.232033   3.987161   4.420750   3.281368   4.883847
    38  H    9.034053   7.595248   6.833059   7.768530   8.531632
    39  H    8.000103   7.233910   6.745183   7.313755   8.267479
    40  H    7.262659   6.538541   6.105304   6.402089   7.606536
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207077   0.000000
    13  N    2.414738   2.659116   0.000000
    14  H    3.249715   3.568759   1.008352   0.000000
    15  H    2.872873   3.053338   1.010375   1.616063   0.000000
    16  Cu   2.904307   2.265617   2.023985   2.553489   2.512295
    17  H    6.895122   5.765349   6.596722   7.196532   6.439958
    18  H    7.623955   6.482088   7.273006   7.683714   7.427217
    19  H    6.672353   5.504887   6.839963   7.369088   7.128761
    20  C    7.061677   5.877504   7.021932   7.556380   7.169016
    21  C    6.151650   4.981391   6.046445   6.671322   6.033271
    22  H    5.111755   3.924240   5.871379   6.678696   5.988454
    23  C    5.670328   4.492951   6.116248   6.906459   6.078988
    24  H    5.284754   4.188570   5.720087   6.570760   5.534507
    25  O    5.904204   5.027550   5.090953   5.660013   4.632823
    26  C    5.271927   4.198566   4.733652   5.256876   4.761097
    27  H    7.854725   6.652026   7.975873   8.559653   8.078979
    28  N    4.346250   3.292479   4.040100   4.547839   4.364260
    29  C    4.855271   3.940673   4.059145   4.646088   3.793205
    30  O    3.918688   3.199919   2.902953   3.535923   2.579427
    31  H    5.914597   5.184862   4.983959   5.544903   4.357513
    32  H    6.621182   5.456374   7.185032   7.987073   7.122581
    33  Cl   3.887649   3.612293   3.184134   3.113749   4.078468
    34  H    3.442892   4.351605   2.535549   2.513943   2.515623
    35  H    2.077847   2.940410   2.069137   2.227561   2.891692
    36  O    1.307372   2.207625   3.600911   4.350633   4.001013
    37  H    1.867501   2.290490   4.280504   5.095572   4.653714
    38  H    6.061839   5.061986   5.170533   5.515563   5.206129
    39  H    4.985230   4.014052   4.548442   4.883939   4.994868
    40  H    4.147376   3.001549   4.414392   5.044888   4.777560
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.958863   0.000000
    18  H    5.320124   2.477553   0.000000
    19  H    4.844013   3.047859   1.759826   0.000000
    20  C    5.072406   2.126291   1.085906   1.086568   0.000000
    21  C    4.267293   1.085388   2.170318   2.176783   1.523961
    22  H    4.246046   3.054210   3.801916   2.627383   2.797067
    23  C    4.522132   2.129513   3.473179   2.791902   2.522535
    24  H    4.406792   2.490337   4.323235   3.802170   3.479469
    25  O    4.067707   2.479896   4.442968   4.900450   4.252161
    26  C    2.947669   2.104191   2.732988   2.836131   2.517356
    27  H    6.060003   2.446758   1.756514   1.749685   1.084794
    28  N    2.034042   3.416166   3.367587   2.831498   3.070143
    29  C    2.802473   2.694130   4.113291   4.270595   3.875675
    30  O    2.068022   3.878210   5.113298   5.053126   4.851864
    31  H    4.343991   3.396294   5.399569   5.818052   5.202311
    32  H    5.602757   2.449525   3.744721   3.112747   2.749908
    33  Cl   2.286287   6.571793   6.094613   5.492543   6.025744
    34  H    4.539648   8.897006   9.782898   9.296813   9.484031
    35  H    3.292875   8.113871   8.499587   7.725846   8.157181
    36  O    4.180148   7.892107   8.642022   7.528219   7.988913
    37  H    4.483609   7.689017   8.434689   7.193574   7.692622
    38  H    3.430627   2.400169   2.463514   3.137454   2.700279
    39  H    2.549235   3.887614   3.150889   2.700482   3.089090
    40  H    2.507554   3.591160   3.580862   2.550108   3.006325
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.183203   0.000000
    23  C    1.525204   1.087369   0.000000
    24  H    2.181920   1.759691   1.086103   0.000000
    25  O    2.847649   4.138657   3.379694   2.904383   0.000000
    26  C    1.537522   2.873815   2.550234   2.801669   2.369587
    27  H    2.148583   3.122264   2.755705   3.751038   4.847104
    28  N    2.540946   2.865825   3.093743   3.420252   3.586873
    29  C    2.548230   3.546533   3.088214   2.764092   1.297294
    30  O    3.589775   4.084057   3.870456   3.409469   2.205519
    31  H    3.769089   4.829401   4.111365   3.444790   0.961130
    32  H    2.147163   1.743945   1.084561   1.750972   4.099375
    33  Cl   5.744020   5.636662   6.146747   6.313390   6.127799
    34  H    8.415380   8.023150   8.286783   7.714447   7.104201
    35  H    7.381557   6.716259   7.243085   6.952905   6.942223
    36  O    7.122077   5.777507   6.434563   6.034742   7.007798
    37  H    6.883945   5.307806   6.041466   5.692451   7.058076
    38  H    2.141133   3.850113   3.468045   3.780617   2.686861
    39  H    3.023797   3.525559   3.798847   4.291749   4.321005
    40  H    2.570057   2.125567   2.664395   3.095762   4.070426
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.457092   0.000000
    28  N    1.472493   4.081057   0.000000
    29  C    1.509276   4.674909   2.402572   0.000000
    30  O    2.390380   5.707089   2.632879   1.215396   0.000000
    31  H    3.211490   5.780474   4.269157   1.868398   2.298247
    32  H    3.479925   2.537700   4.096334   4.041848   4.894335
    33  Cl   4.496931   7.057068   3.206934   4.852683   4.287420
    34  H    7.177372  10.393975   6.540353   6.290249   5.075743
    35  H    6.200992   9.087233   5.143162   5.817061   4.746780
    36  O    6.403666   8.698288   5.456695   6.021593   5.134034
    37  H    6.359546   8.314687   5.427815   6.101886   5.363309
    38  H    1.087189   3.670816   2.078027   2.068517   2.932590
    39  H    2.058471   4.147873   1.007443   3.196666   3.453209
    40  H    2.059568   3.882883   1.009835   2.963222   3.178144
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.817232   0.000000
    33  Cl   6.497493   7.158813   0.000000
    34  H    6.736091   9.306478   5.246767   0.000000
    35  H    6.909889   8.269148   3.290001   2.502836   0.000000
    36  O    6.991370   7.284383   4.900908   3.935810   2.691681
    37  H    7.118366   6.802427   5.255731   4.860458   3.522447
    38  H    3.520790   4.270232   4.668486   7.635634   6.717838
    39  H    5.045914   4.700927   2.964787   7.064000   5.495267
    40  H    4.751665   3.619120   3.564094   6.802224   5.233814
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960380   0.000000
    38  H    7.255030   7.285279   0.000000
    39  H    6.078833   6.070751   2.210943   0.000000
    40  H    5.094970   4.902982   2.869059   1.614564   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 5.83D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.737087    0.171002    0.090207
      2          6           0       -3.936549   -0.720178    0.474664
      3          6           0       -5.207977   -0.374827   -0.292801
      4          1           0       -5.432117    0.685781   -0.225818
      5          1           0       -6.044308   -0.918903    0.134581
      6          1           0       -5.132778   -0.642166   -1.339735
      7          6           0       -3.616330   -2.209393    0.390919
      8          1           0       -2.723022   -2.478388    0.948547
      9          1           0       -3.479154   -2.526101   -0.638963
     10          1           0       -4.436652   -2.785114    0.805970
     11          6           0       -2.049886   -0.171762   -1.216018
     12          8           0       -0.849545   -0.202862   -1.339506
     13          7           0       -1.706835    0.208291    1.143820
     14          1           0       -2.005215    0.838271    1.872426
     15          1           0       -1.615144   -0.701345    1.573953
     16         29           0        0.130004    0.734051    0.475899
     17          1           0        4.619358   -1.336582    0.090539
     18          1           0        5.406971    1.000542   -0.145650
     19          1           0        4.471710    1.177735   -1.625811
     20          6           0        4.979578    0.461422   -0.985814
     21          6           0        4.043570   -0.646505   -0.518008
     22          1           0        2.892348   -0.786525   -2.367727
     23          6           0        3.459902   -1.423491   -1.693539
     24          1           0        2.813364   -2.234181   -1.370447
     25          8           0        2.780130   -2.165220    1.532926
     26          6           0        2.961742   -0.082414    0.417632
     27          1           0        5.794574    0.034424   -1.560472
     28          7           0        2.041792    0.886233   -0.201766
     29          6           0        2.118408   -1.147940    1.074409
     30          8           0        0.914077   -1.038788    1.196306
     31          1           0        2.191291   -2.784604    1.972701
     32          1           0        4.264279   -1.859255   -2.276084
     33         17           0       -0.343395    2.965368    0.320251
     34          1           0       -4.119882   -0.474271    1.518413
     35          1           0       -3.089853    1.190403   -0.041103
     36          8           0       -2.869103   -0.385138   -2.212299
     37          1           0       -2.370621   -0.553832   -3.015660
     38          1           0        3.458432    0.418601    1.244834
     39          1           0        2.368120    1.829169   -0.062755
     40          1           0        1.994529    0.746500   -1.200769
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5314851      0.1895056      0.1718317
 Leave Link  202 at Sun Jul 25 18:44:52 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2161.4346432361 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2759
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.32D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     169
 GePol: Fraction of low-weight points (<1% of avg)   =       6.13%
 GePol: Cavity surface area                          =    370.277 Ang**2
 GePol: Cavity volume                                =    401.370 Ang**3
 Leave Link  301 at Sun Jul 25 18:44:52 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.73D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   595   595   595   595   595 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 18:44:58 2021, MaxMem=  4294967296 cpu:        59.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 18:44:59 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999829    0.018418    0.000325    0.001639 Ang=   2.12 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76218016944    
 Leave Link  401 at Sun Jul 25 18:45:14 2021, MaxMem=  4294967296 cpu:       157.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22836243.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for    341.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.56D-15 for   2289   1342.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    506.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.22D-13 for   2507   2304.
 E= -2905.10246916027    
 DIIS: error= 1.60D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10246916027     IErMin= 1 ErrMin= 1.60D-03
 ErrMax= 1.60D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-02 BMatP= 1.96D-02
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 GapD=    0.466 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.54D-03 MaxDP=2.86D-01              OVMax= 1.11D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.34D-03    CP:  1.03D+00
 E= -2905.10938196831     Delta-E=       -0.006912808038 Rises=F Damp=F
 DIIS: error= 2.56D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10938196831     IErMin= 2 ErrMin= 2.56D-04
 ErrMax= 2.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 1.96D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03
 Coeff-Com: -0.102D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.102D+00 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.62D-04 MaxDP=2.65D-02 DE=-6.91D-03 OVMax= 2.70D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.18D-04    CP:  1.03D+00  1.07D+00
 E= -2905.10957913262     Delta-E=       -0.000197164311 Rises=F Damp=F
 DIIS: error= 2.22D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10957913262     IErMin= 3 ErrMin= 2.22D-04
 ErrMax= 2.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-04 BMatP= 5.35D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03
 Coeff-Com: -0.612D-01 0.503D+00 0.558D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.610D-01 0.502D+00 0.559D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.35D-05 MaxDP=8.42D-03 DE=-1.97D-04 OVMax= 1.51D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.39D-05    CP:  1.03D+00  1.06D+00  9.05D-01
 E= -2905.10962668632     Delta-E=       -0.000047553697 Rises=F Damp=F
 DIIS: error= 7.44D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10962668632     IErMin= 4 ErrMin= 7.44D-05
 ErrMax= 7.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 2.68D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-02-0.215D-01 0.201D+00 0.824D+00
 Coeff:     -0.303D-02-0.215D-01 0.201D+00 0.824D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.47D-05 MaxDP=2.69D-03 DE=-4.76D-05 OVMax= 1.03D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.10D-05    CP:  1.03D+00  1.06D+00  9.79D-01  9.61D-01
 E= -2905.10963342312     Delta-E=       -0.000006736799 Rises=F Damp=F
 DIIS: error= 6.64D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10963342312     IErMin= 5 ErrMin= 6.64D-05
 ErrMax= 6.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-06 BMatP= 2.34D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-02-0.437D-01 0.618D-01 0.406D+00 0.573D+00
 Coeff:      0.238D-02-0.437D-01 0.618D-01 0.406D+00 0.573D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.28D-06 MaxDP=9.41D-04 DE=-6.74D-06 OVMax= 6.24D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.54D-06    CP:  1.03D+00  1.06D+00  9.81D-01  1.00D+00  9.24D-01
 E= -2905.10963553120     Delta-E=       -0.000002108080 Rises=F Damp=F
 DIIS: error= 6.14D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10963553120     IErMin= 6 ErrMin= 6.14D-05
 ErrMax= 6.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 4.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-02-0.631D-02-0.276D-01-0.783D-01 0.106D+00 0.101D+01
 Coeff:      0.117D-02-0.631D-02-0.276D-01-0.783D-01 0.106D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.85D-06 MaxDP=9.64D-04 DE=-2.11D-06 OVMax= 1.08D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.79D-06    CP:  1.03D+00  1.06D+00  9.91D-01  1.03D+00  1.06D+00
                    CP:  1.26D+00
 E= -2905.10963785620     Delta-E=       -0.000002325004 Rises=F Damp=F
 DIIS: error= 5.54D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10963785620     IErMin= 7 ErrMin= 5.54D-05
 ErrMax= 5.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.668D-03 0.203D-01-0.464D-01-0.252D+00-0.246D+00 0.490D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.668D-03 0.203D-01-0.464D-01-0.252D+00-0.246D+00 0.490D+00
 Coeff:      0.103D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.04D-06 MaxDP=1.30D-03 DE=-2.33D-06 OVMax= 1.44D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.04D-06    CP:  1.03D+00  1.06D+00  9.93D-01  1.06D+00  1.21D+00
                    CP:  1.72D+00  1.90D+00
 E= -2905.10964047994     Delta-E=       -0.000002623740 Rises=F Damp=F
 DIIS: error= 4.46D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10964047994     IErMin= 8 ErrMin= 4.46D-05
 ErrMax= 4.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-07 BMatP= 1.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.245D-02 0.304D-01-0.297D-02-0.129D+00-0.411D+00-0.100D+01
 Coeff-Com:  0.965D+00 0.155D+01
 Coeff:     -0.245D-02 0.304D-01-0.297D-02-0.129D+00-0.411D+00-0.100D+01
 Coeff:      0.965D+00 0.155D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=1.89D-03 DE=-2.62D-06 OVMax= 3.24D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.63D-06    CP:  1.03D+00  1.06D+00  9.93D-01  1.09D+00  1.56D+00
                    CP:  2.62D+00  3.00D+00  2.88D+00
 E= -2905.10964466723     Delta-E=       -0.000004187281 Rises=F Damp=F
 DIIS: error= 2.66D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10964466723     IErMin= 9 ErrMin= 2.66D-05
 ErrMax= 2.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 8.95D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.299D-03-0.447D-02 0.288D-01 0.127D+00 0.378D-01-0.612D+00
 Coeff-Com: -0.482D+00 0.499D+00 0.141D+01
 Coeff:     -0.299D-03-0.447D-02 0.288D-01 0.127D+00 0.378D-01-0.612D+00
 Coeff:     -0.482D+00 0.499D+00 0.141D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=2.09D-03 DE=-4.19D-06 OVMax= 2.85D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.58D-06    CP:  1.03D+00  1.06D+00  9.92D-01  1.13D+00  1.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00
 E= -2905.10964638401     Delta-E=       -0.000001716783 Rises=F Damp=F
 DIIS: error= 9.09D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10964638401     IErMin=10 ErrMin= 9.09D-06
 ErrMax= 9.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-08 BMatP= 2.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.520D-03-0.102D-01 0.125D-01 0.860D-01 0.123D+00 0.146D-01
 Coeff-Com: -0.480D+00-0.194D+00 0.611D+00 0.837D+00
 Coeff:      0.520D-03-0.102D-01 0.125D-01 0.860D-01 0.123D+00 0.146D-01
 Coeff:     -0.480D+00-0.194D+00 0.611D+00 0.837D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.38D-06 MaxDP=6.61D-04 DE=-1.72D-06 OVMax= 8.96D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.57D-07    CP:  1.03D+00  1.06D+00  9.92D-01  1.13D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.88D+00  1.34D+00
 E= -2905.10964653724     Delta-E=       -0.000000153233 Rises=F Damp=F
 DIIS: error= 3.44D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10964653724     IErMin=11 ErrMin= 3.44D-06
 ErrMax= 3.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-09 BMatP= 6.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-03-0.242D-02 0.131D-03 0.918D-02 0.285D-01 0.827D-01
 Coeff-Com: -0.905D-01-0.101D+00-0.645D-02 0.241D+00 0.839D+00
 Coeff:      0.190D-03-0.242D-02 0.131D-03 0.918D-02 0.285D-01 0.827D-01
 Coeff:     -0.905D-01-0.101D+00-0.645D-02 0.241D+00 0.839D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.64D-07 MaxDP=2.11D-04 DE=-1.53D-07 OVMax= 1.45D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.07D-07    CP:  1.03D+00  1.06D+00  9.92D-01  1.14D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.39D+00
                    CP:  1.16D+00
 E= -2905.10964654874     Delta-E=       -0.000000011499 Rises=F Damp=F
 DIIS: error= 3.32D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10964654874     IErMin=12 ErrMin= 3.32D-06
 ErrMax= 3.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 9.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.593D-04 0.158D-02-0.283D-02-0.168D-01-0.204D-01 0.289D-01
 Coeff-Com:  0.720D-01 0.216D-01-0.152D+00-0.112D+00 0.294D+00 0.886D+00
 Coeff:     -0.593D-04 0.158D-02-0.283D-02-0.168D-01-0.204D-01 0.289D-01
 Coeff:      0.720D-01 0.216D-01-0.152D+00-0.112D+00 0.294D+00 0.886D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.74D-07 MaxDP=7.78D-05 DE=-1.15D-08 OVMax= 5.13D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.86D-07    CP:  1.03D+00  1.06D+00  9.92D-01  1.14D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.42D+00
                    CP:  1.32D+00  1.31D+00
 E= -2905.10964655491     Delta-E=       -0.000000006172 Rises=F Damp=F
 DIIS: error= 2.88D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10964655491     IErMin=13 ErrMin= 2.88D-06
 ErrMax= 2.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 4.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.758D-04 0.115D-02-0.596D-03-0.651D-02-0.146D-01-0.209D-01
 Coeff-Com:  0.419D-01 0.432D-01-0.320D-01-0.102D+00-0.223D+00 0.212D+00
 Coeff-Com:  0.110D+01
 Coeff:     -0.758D-04 0.115D-02-0.596D-03-0.651D-02-0.146D-01-0.209D-01
 Coeff:      0.419D-01 0.432D-01-0.320D-01-0.102D+00-0.223D+00 0.212D+00
 Coeff:      0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.57D-07 MaxDP=5.48D-05 DE=-6.17D-09 OVMax= 4.54D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.32D-07    CP:  1.03D+00  1.06D+00  9.92D-01  1.14D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.93D+00  1.43D+00
                    CP:  1.39D+00  1.54D+00  1.57D+00
 E= -2905.10964656046     Delta-E=       -0.000000005551 Rises=F Damp=F
 DIIS: error= 2.43D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10964656046     IErMin=14 ErrMin= 2.43D-06
 ErrMax= 2.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 2.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.290D-04-0.108D-02 0.249D-02 0.133D-01 0.139D-01-0.366D-01
 Coeff-Com: -0.475D-01-0.801D-02 0.131D+00 0.687D-01-0.369D+00-0.764D+00
 Coeff-Com:  0.431D+00 0.157D+01
 Coeff:      0.290D-04-0.108D-02 0.249D-02 0.133D-01 0.139D-01-0.366D-01
 Coeff:     -0.475D-01-0.801D-02 0.131D+00 0.687D-01-0.369D+00-0.764D+00
 Coeff:      0.431D+00 0.157D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.31D-07 MaxDP=3.45D-05 DE=-5.55D-09 OVMax= 8.54D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  1.03D+00  1.06D+00  9.92D-01  1.14D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00  1.43D+00
                    CP:  1.44D+00  1.89D+00  2.38D+00  2.39D+00
 E= -2905.10964656760     Delta-E=       -0.000000007137 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10964656760     IErMin=15 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-10 BMatP= 1.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.708D-04-0.131D-02 0.137D-02 0.991D-02 0.175D-01 0.154D-02
 Coeff-Com: -0.440D-01-0.454D-01 0.779D-01 0.104D+00 0.305D-01-0.490D+00
 Coeff-Com: -0.708D+00 0.682D+00 0.136D+01
 Coeff:      0.708D-04-0.131D-02 0.137D-02 0.991D-02 0.175D-01 0.154D-02
 Coeff:     -0.440D-01-0.454D-01 0.779D-01 0.104D+00 0.305D-01-0.490D+00
 Coeff:     -0.708D+00 0.682D+00 0.136D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.76D-07 MaxDP=4.62D-05 DE=-7.14D-09 OVMax= 9.16D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.49D-07    CP:  1.03D+00  1.06D+00  9.93D-01  1.14D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.93D+00  1.42D+00
                    CP:  1.46D+00  2.15D+00  3.00D+00  3.00D+00  2.09D+00
 E= -2905.10964657155     Delta-E=       -0.000000003955 Rises=F Damp=F
 DIIS: error= 5.71D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10964657155     IErMin=16 ErrMin= 5.71D-07
 ErrMax= 5.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 8.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-04 0.409D-03-0.971D-03-0.501D-02-0.466D-02 0.138D-01
 Coeff-Com:  0.199D-01-0.690D-03-0.479D-01-0.265D-01 0.142D+00 0.267D+00
 Coeff-Com: -0.185D+00-0.565D+00 0.149D-01 0.138D+01
 Coeff:     -0.106D-04 0.409D-03-0.971D-03-0.501D-02-0.466D-02 0.138D-01
 Coeff:      0.199D-01-0.690D-03-0.479D-01-0.265D-01 0.142D+00 0.267D+00
 Coeff:     -0.185D+00-0.565D+00 0.149D-01 0.138D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.37D-07 MaxDP=3.83D-05 DE=-3.96D-09 OVMax= 4.73D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.02D-08    CP:  1.03D+00  1.06D+00  9.93D-01  1.14D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.93D+00  1.41D+00
                    CP:  1.49D+00  2.15D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.83D+00
 E= -2905.10964657234     Delta-E=       -0.000000000783 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10964657234     IErMin=17 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 1.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-04 0.313D-03-0.494D-03-0.298D-02-0.373D-02 0.316D-02
 Coeff-Com:  0.142D-01 0.434D-02-0.248D-01-0.227D-01 0.406D-01 0.153D+00
 Coeff-Com:  0.505D-01-0.272D+00-0.200D+00 0.393D+00 0.867D+00
 Coeff:     -0.132D-04 0.313D-03-0.494D-03-0.298D-02-0.373D-02 0.316D-02
 Coeff:      0.142D-01 0.434D-02-0.248D-01-0.227D-01 0.406D-01 0.153D+00
 Coeff:      0.505D-01-0.272D+00-0.200D+00 0.393D+00 0.867D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.45D-08 MaxDP=2.15D-05 DE=-7.83D-10 OVMax= 7.96D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.44D-08    CP:  1.03D+00  1.06D+00  9.93D-01  1.14D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.41D+00
                    CP:  1.48D+00  2.14D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.97D+00  1.17D+00
 E= -2905.10964657247     Delta-E=       -0.000000000128 Rises=F Damp=F
 DIIS: error= 6.40D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10964657247     IErMin=18 ErrMin= 6.40D-08
 ErrMax= 6.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-12 BMatP= 3.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.874D-07-0.290D-04 0.104D-03 0.449D-03 0.353D-03-0.245D-02
 Coeff-Com: -0.361D-03-0.312D-03 0.532D-02 0.146D-02-0.180D-01-0.237D-01
 Coeff-Com:  0.441D-01 0.605D-01-0.390D-01-0.211D+00 0.140D+00 0.104D+01
 Coeff:      0.874D-07-0.290D-04 0.104D-03 0.449D-03 0.353D-03-0.245D-02
 Coeff:     -0.361D-03-0.312D-03 0.532D-02 0.146D-02-0.180D-01-0.237D-01
 Coeff:      0.441D-01 0.605D-01-0.390D-01-0.211D+00 0.140D+00 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.08D-08 MaxDP=8.54D-06 DE=-1.28D-10 OVMax= 2.50D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.03D+00  1.06D+00  9.93D-01  1.14D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.41D+00
                    CP:  1.47D+00  2.14D+00  3.00D+00  3.00D+00  2.99D+00
                    CP:  2.01D+00  1.24D+00  1.47D+00
 E= -2905.10964657232     Delta-E=        0.000000000142 Rises=F Damp=F
 DIIS: error= 4.72D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10964657247     IErMin=19 ErrMin= 4.72D-08
 ErrMax= 4.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 6.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-05-0.392D-04 0.653D-04 0.392D-03 0.448D-03-0.479D-03
 Coeff-Com: -0.181D-02-0.388D-03 0.319D-02 0.266D-02-0.661D-02-0.207D-01
 Coeff-Com: -0.498D-02 0.378D-01 0.242D-01-0.520D-01-0.109D+00 0.398D-01
 Coeff-Com:  0.109D+01
 Coeff:      0.156D-05-0.392D-04 0.653D-04 0.392D-03 0.448D-03-0.479D-03
 Coeff:     -0.181D-02-0.388D-03 0.319D-02 0.266D-02-0.661D-02-0.207D-01
 Coeff:     -0.498D-02 0.378D-01 0.242D-01-0.520D-01-0.109D+00 0.398D-01
 Coeff:      0.109D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.17D-09 MaxDP=1.75D-06 DE= 1.42D-10 OVMax= 1.07D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.51D-09    CP:  1.03D+00  1.06D+00  9.93D-01  1.14D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.41D+00
                    CP:  1.47D+00  2.14D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00  1.25D+00  1.63D+00  1.22D+00
 E= -2905.10964657246     Delta-E=       -0.000000000135 Rises=F Damp=F
 DIIS: error= 3.95D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10964657247     IErMin=20 ErrMin= 3.95D-08
 ErrMax= 3.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 1.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-06 0.361D-05-0.221D-04-0.819D-04-0.642D-04 0.693D-03
 Coeff-Com: -0.181D-03 0.116D-03-0.121D-02-0.830D-04 0.451D-02 0.478D-02
 Coeff-Com: -0.145D-01-0.133D-01 0.149D-01 0.575D-01-0.553D-01-0.306D+00
 Coeff-Com:  0.122D+00 0.119D+01
 Coeff:      0.182D-06 0.361D-05-0.221D-04-0.819D-04-0.642D-04 0.693D-03
 Coeff:     -0.181D-03 0.116D-03-0.121D-02-0.830D-04 0.451D-02 0.478D-02
 Coeff:     -0.145D-01-0.133D-01 0.149D-01 0.575D-01-0.553D-01-0.306D+00
 Coeff:      0.122D+00 0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.43D-09 MaxDP=8.29D-07 DE=-1.35D-10 OVMax= 1.17D-06

 Error on total polarization charges =  0.01688
 SCF Done:  E(UBHandHLYP) =  -2905.10964657     A.U. after   20 cycles
            NFock= 20  Conv=0.64D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900721152754D+03 PE=-1.119719646780D+04 EE= 3.229931025243D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sun Jul 25 19:01:43 2021, MaxMem=  4294967296 cpu:     10803.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.13784860D+03


 **** Warning!!: The largest beta MO coefficient is  0.13860909D+03

 Leave Link  801 at Sun Jul 25 19:01:43 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 19:01:49 2021, MaxMem=  4294967296 cpu:        62.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 19:01:49 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 19:25:13 2021, MaxMem=  4294967296 cpu:     14666.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.75D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.55D+01 4.85D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.42D-01 1.69D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.03D-03 7.72D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.21D-05 7.87D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.84D-07 5.53D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.91D-09 4.73D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.33D-11 4.47D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.19D-13 4.19D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.21D-14 4.65D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.64D-16 1.94D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   870 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.57 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 21:19:11 2021, MaxMem=  4294967296 cpu:     79351.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Sun Jul 25 21:19:57 2021, MaxMem=  4294967296 cpu:       543.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 21:19:57 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 21:33:19 2021, MaxMem=  4294967296 cpu:      9503.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.16278556D+00-3.11384001D+00 7.97253768D-01
 Polarizability= 2.40296446D+02-2.16649998D+00 2.13385488D+02
                -2.57855439D+00-3.06653081D+00 1.96028080D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000096512    0.000059082    0.000048579
      2        6           0.000002583   -0.000038510   -0.000058577
      3        6           0.000003206    0.000006065    0.000016549
      4        1           0.000021493    0.000028043    0.000025746
      5        1          -0.000004072   -0.000000688   -0.000019747
      6        1           0.000003140    0.000004237   -0.000020748
      7        6           0.000070476   -0.000074192    0.000002446
      8        1          -0.000081886   -0.000025929   -0.000012779
      9        1          -0.000001546   -0.000008814   -0.000013691
     10        1          -0.000012944   -0.000003305   -0.000022300
     11        6           0.000188581   -0.000072232    0.000069051
     12        8          -0.000132453   -0.000008193   -0.000041083
     13        7           0.000091551    0.000071910   -0.000144936
     14        1          -0.000013370    0.000000422   -0.000070361
     15        1          -0.000054055    0.000053581    0.000141523
     16       29           0.000027825   -0.000028161   -0.000163641
     17        1           0.000010952    0.000009158    0.000007332
     18        1           0.000012396   -0.000004736    0.000004003
     19        1          -0.000036997   -0.000051817    0.000051180
     20        6           0.000015748    0.000010036    0.000017102
     21        6          -0.000000681    0.000001695   -0.000008432
     22        1          -0.000002450   -0.000007145   -0.000032552
     23        6          -0.000024022   -0.000008201   -0.000061017
     24        1          -0.000018363   -0.000015423    0.000017941
     25        8           0.000057473    0.000013135    0.000000029
     26        6           0.000043229    0.000075054   -0.000094582
     27        1           0.000000872   -0.000001993    0.000011419
     28        7           0.000056519   -0.000050714    0.000046765
     29        6          -0.000032648   -0.000024490    0.000054070
     30        8          -0.000047631   -0.000023689    0.000130154
     31        1          -0.000003127   -0.000029900    0.000064384
     32        1           0.000013903   -0.000006895    0.000007967
     33       17           0.000072541    0.000034291    0.000102638
     34        1           0.000005645    0.000004589    0.000012069
     35        1          -0.000053398   -0.000023909   -0.000102246
     36        8          -0.000097063    0.000055599   -0.000036898
     37        1          -0.000001835   -0.000029192   -0.000039093
     38        1          -0.000005491   -0.000047554    0.000087579
     39        1          -0.000048209    0.000055587   -0.000060515
     40        1           0.000070623    0.000103200    0.000084673
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000188581 RMS     0.000054920
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sun Jul 25 21:33:20 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000506200 RMS     0.000072428
 Search for a local minimum.
 Step number  11 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .72428D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.06D-04 DEPred=-4.85D-05 R= 2.18D+00
 TightC=F SS=  1.41D+00  RLast= 2.78D-01 DXNew= 1.0091D+00 8.3340D-01
 Trust test= 2.18D+00 RLast= 2.78D-01 DXMaxT set to 8.33D-01
 ITU=  1  1  0 -1  0  1  1  1  0 -1  0
     Eigenvalues ---    0.00048   0.00155   0.00201   0.00212   0.00241
     Eigenvalues ---    0.00296   0.00310   0.00419   0.00620   0.00730
     Eigenvalues ---    0.01099   0.01162   0.01938   0.01967   0.02212
     Eigenvalues ---    0.02447   0.03538   0.03639   0.03768   0.03832
     Eigenvalues ---    0.03932   0.04089   0.04242   0.04504   0.04584
     Eigenvalues ---    0.04589   0.04651   0.04701   0.04750   0.04797
     Eigenvalues ---    0.04808   0.04875   0.04912   0.04927   0.04954
     Eigenvalues ---    0.04969   0.05016   0.05266   0.05381   0.05839
     Eigenvalues ---    0.05939   0.06162   0.06192   0.07040   0.07920
     Eigenvalues ---    0.08801   0.09140   0.10025   0.10904   0.11736
     Eigenvalues ---    0.12539   0.12656   0.12872   0.12978   0.13429
     Eigenvalues ---    0.13627   0.14169   0.14265   0.15272   0.15351
     Eigenvalues ---    0.15513   0.15589   0.16056   0.16148   0.17204
     Eigenvalues ---    0.17907   0.19099   0.19208   0.19741   0.20120
     Eigenvalues ---    0.20565   0.21028   0.25449   0.25687   0.26156
     Eigenvalues ---    0.27303   0.27547   0.28145   0.30554   0.30685
     Eigenvalues ---    0.31675   0.32152   0.34283   0.34404   0.34855
     Eigenvalues ---    0.34871   0.34999   0.35064   0.35200   0.35228
     Eigenvalues ---    0.35300   0.35353   0.35504   0.35676   0.35789
     Eigenvalues ---    0.35875   0.36126   0.36164   0.36242   0.36351
     Eigenvalues ---    0.38409   0.42276   0.46778   0.46995   0.47616
     Eigenvalues ---    0.47840   0.48527   0.51913   0.55004   0.55256
     Eigenvalues ---    0.74606   0.85688   0.88887   1.37623
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8
 RFO step:  Lambda=-3.28796670D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  1.53D-03 SmlDif=  1.00D-05
 RMS Error=  0.4025528754D-03 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.94884    0.20532   -0.12366   -0.03050
 Iteration  1 RMS(Cart)=  0.03263333 RMS(Int)=  0.00019970
 Iteration  2 RMS(Cart)=  0.00044506 RMS(Int)=  0.00004211
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00004211
 ITry= 1 IFail=0 DXMaxC= 1.55D-01 DCOld= 1.00D+10 DXMaxT= 8.33D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91577   0.00007   0.00029  -0.00005   0.00023   2.91600
    R2        2.86339  -0.00002  -0.00011  -0.00017  -0.00029   2.86310
    R3        2.78561   0.00014   0.00052  -0.00037   0.00016   2.78576
    R4        2.05352  -0.00004   0.00002  -0.00016  -0.00014   2.05338
    R5        2.88132  -0.00002  -0.00001  -0.00004  -0.00005   2.88127
    R6        2.88288   0.00011   0.00019  -0.00008   0.00011   2.88299
    R7        2.05580   0.00002  -0.00013   0.00013   0.00000   2.05581
    R8        2.05243   0.00004  -0.00004   0.00013   0.00009   2.05252
    R9        2.05114   0.00000   0.00003  -0.00005  -0.00001   2.05112
   R10        2.04684   0.00001   0.00001   0.00005   0.00006   2.04690
   R11        2.05391  -0.00006   0.00016  -0.00030  -0.00014   2.05376
   R12        2.05257   0.00001   0.00001  -0.00001  -0.00001   2.05257
   R13        2.04985   0.00001  -0.00003   0.00007   0.00004   2.04989
   R14        2.28104  -0.00013   0.00007  -0.00006   0.00002   2.28106
   R15        2.47058   0.00012  -0.00008   0.00015   0.00007   2.47064
   R16        1.90551  -0.00006   0.00000  -0.00005  -0.00005   1.90546
   R17        1.90933  -0.00006   0.00003  -0.00005  -0.00003   1.90931
   R18        3.82478   0.00013   0.00116  -0.00132  -0.00017   3.82461
   R19        3.84378   0.00000   0.00018  -0.00025  -0.00006   3.84372
   R20        4.32046   0.00006   0.00121  -0.00026   0.00095   4.32141
   R21        2.05109  -0.00001  -0.00001  -0.00009  -0.00010   2.05098
   R22        2.05206   0.00000  -0.00001  -0.00005  -0.00006   2.05200
   R23        2.05332  -0.00003   0.00001  -0.00013  -0.00012   2.05320
   R24        2.87987  -0.00003   0.00000  -0.00009  -0.00010   2.87977
   R25        2.04996   0.00000   0.00000  -0.00001  -0.00001   2.04996
   R26        2.88222   0.00011  -0.00024   0.00067   0.00043   2.88264
   R27        2.90550   0.00001  -0.00007   0.00058   0.00050   2.90600
   R28        2.05483   0.00002  -0.00002   0.00008   0.00006   2.05489
   R29        2.05244   0.00002   0.00012   0.00002   0.00015   2.05258
   R30        2.04952   0.00001   0.00003  -0.00005  -0.00002   2.04950
   R31        2.45153   0.00004   0.00015   0.00017   0.00032   2.45185
   R32        1.81627   0.00003   0.00001   0.00001   0.00002   1.81629
   R33        2.78261   0.00003  -0.00001   0.00025   0.00024   2.78285
   R34        2.85212   0.00008   0.00001   0.00004   0.00005   2.85217
   R35        2.05449   0.00007   0.00010  -0.00022  -0.00012   2.05437
   R36        1.90379  -0.00001  -0.00004   0.00002  -0.00002   1.90377
   R37        1.90831  -0.00005  -0.00006  -0.00021  -0.00027   1.90804
   R38        2.29677   0.00006  -0.00015   0.00006  -0.00008   2.29668
   R39        1.81486   0.00001   0.00001   0.00002   0.00002   1.81488
    A1        2.02273  -0.00011  -0.00188   0.00170  -0.00017   2.02256
    A2        1.96041  -0.00003   0.00102  -0.00078   0.00024   1.96065
    A3        1.89607   0.00000   0.00040  -0.00110  -0.00071   1.89537
    A4        1.88064   0.00017   0.00050  -0.00013   0.00037   1.88101
    A5        1.82892  -0.00001   0.00040  -0.00081  -0.00041   1.82851
    A6        1.86453  -0.00002  -0.00040   0.00111   0.00071   1.86524
    A7        1.97359  -0.00014  -0.00034  -0.00068  -0.00102   1.97257
    A8        1.96814   0.00014  -0.00036   0.00100   0.00064   1.96878
    A9        1.81266   0.00000   0.00075  -0.00088  -0.00012   1.81254
   A10        1.94820   0.00002   0.00014   0.00042   0.00056   1.94876
   A11        1.86628   0.00001  -0.00003  -0.00002  -0.00006   1.86622
   A12        1.88462  -0.00003  -0.00009   0.00003  -0.00006   1.88456
   A13        1.94145  -0.00006  -0.00004  -0.00051  -0.00054   1.94091
   A14        1.90793   0.00001   0.00010   0.00020   0.00029   1.90822
   A15        1.95274   0.00001   0.00001   0.00004   0.00006   1.95279
   A16        1.88199   0.00002  -0.00011   0.00026   0.00014   1.88214
   A17        1.89122   0.00002   0.00001   0.00006   0.00007   1.89128
   A18        1.88637   0.00000   0.00002  -0.00002   0.00000   1.88637
   A19        1.96704   0.00006  -0.00047   0.00048   0.00001   1.96705
   A20        1.94249   0.00000  -0.00014   0.00032   0.00017   1.94266
   A21        1.91597   0.00000   0.00018  -0.00043  -0.00025   1.91572
   A22        1.88651  -0.00001  -0.00019   0.00045   0.00026   1.88678
   A23        1.86909  -0.00003   0.00053  -0.00052   0.00001   1.86910
   A24        1.87921  -0.00001   0.00015  -0.00036  -0.00021   1.87900
   A25        2.14720   0.00012   0.00016   0.00008   0.00023   2.14744
   A26        1.99288  -0.00013  -0.00018  -0.00020  -0.00038   1.99250
   A27        2.14236   0.00001   0.00005   0.00008   0.00013   2.14249
   A28        1.90229  -0.00017   0.00020  -0.00087  -0.00048   1.90181
   A29        1.92297  -0.00015   0.00102  -0.00092  -0.00005   1.92292
   A30        1.98776   0.00051  -0.00121   0.00283   0.00168   1.98944
   A31        1.85638   0.00005  -0.00022  -0.00066  -0.00093   1.85544
   A32        1.92272  -0.00018   0.00013  -0.00146  -0.00137   1.92136
   A33        1.86711  -0.00008   0.00015   0.00087   0.00098   1.86809
   A34        1.65898   0.00008   0.00026   0.00029   0.00061   1.65959
   A35        1.66987  -0.00014  -0.00066  -0.00104  -0.00163   1.66824
   A36        1.88850   0.00002   0.00017  -0.00045  -0.00028   1.88821
   A37        1.94461   0.00001  -0.00003  -0.00049  -0.00052   1.94410
   A38        1.88555  -0.00001   0.00009   0.00003   0.00012   1.88568
   A39        1.95304  -0.00007  -0.00027   0.00043   0.00016   1.95319
   A40        1.87405   0.00004   0.00002   0.00025   0.00027   1.87432
   A41        1.91547   0.00002   0.00004   0.00023   0.00027   1.91574
   A42        1.88442   0.00000   0.00006  -0.00016  -0.00010   1.88432
   A43        1.88730  -0.00002   0.00023  -0.00040  -0.00017   1.88714
   A44        1.83935   0.00004  -0.00009   0.00060   0.00051   1.83985
   A45        1.94852   0.00006  -0.00038   0.00136   0.00099   1.94951
   A46        1.93075  -0.00009  -0.00012  -0.00049  -0.00061   1.93014
   A47        1.96781   0.00002   0.00031  -0.00093  -0.00062   1.96719
   A48        1.95972   0.00005  -0.00027   0.00096   0.00069   1.96042
   A49        1.95927  -0.00001   0.00030  -0.00050  -0.00020   1.95907
   A50        1.91224  -0.00001  -0.00004  -0.00013  -0.00017   1.91207
   A51        1.88702  -0.00002   0.00012  -0.00045  -0.00034   1.88668
   A52        1.86445  -0.00002  -0.00010   0.00003  -0.00007   1.86437
   A53        1.87693   0.00001  -0.00002   0.00008   0.00007   1.87700
   A54        1.93324   0.00002  -0.00003   0.00031   0.00028   1.93351
   A55        2.00971  -0.00022   0.00013  -0.00215  -0.00202   2.00769
   A56        1.98117   0.00011   0.00048  -0.00233  -0.00185   1.97932
   A57        1.88666   0.00008  -0.00053   0.00100   0.00046   1.88712
   A58        1.87378   0.00013   0.00038   0.00169   0.00206   1.87584
   A59        1.87793   0.00006   0.00009   0.00149   0.00158   1.87951
   A60        1.82298  -0.00016  -0.00064   0.00076   0.00012   1.82311
   A61        1.97996   0.00003   0.00147   0.00136   0.00281   1.98277
   A62        1.90552   0.00005  -0.00180  -0.00087  -0.00265   1.90286
   A63        1.84964  -0.00005  -0.00052   0.00092   0.00039   1.85003
   A64        1.93403  -0.00001  -0.00048   0.00057   0.00005   1.93407
   A65        1.93301   0.00002   0.00150  -0.00110   0.00041   1.93343
   A66        1.85582  -0.00004  -0.00028  -0.00103  -0.00129   1.85453
   A67        2.00688  -0.00009  -0.00027  -0.00140  -0.00167   2.00521
   A68        2.14172   0.00002  -0.00012   0.00018   0.00006   2.14178
   A69        2.13403   0.00007   0.00037   0.00126   0.00163   2.13566
   A70        1.91865   0.00003   0.00010   0.00025   0.00035   1.91901
   A71        3.32886  -0.00006  -0.00040  -0.00076  -0.00102   3.32783
   A72        3.15893  -0.00012   0.00806  -0.00362   0.00437   3.16329
    D1       -1.35689   0.00001  -0.00358  -0.00067  -0.00425  -1.36114
    D2        0.87404   0.00003  -0.00400   0.00019  -0.00380   0.87024
    D3        2.90974   0.00006  -0.00383   0.00020  -0.00362   2.90612
    D4        2.75418  -0.00010  -0.00360  -0.00123  -0.00483   2.74936
    D5       -1.29807  -0.00008  -0.00401  -0.00036  -0.00437  -1.30245
    D6        0.73763  -0.00005  -0.00384  -0.00036  -0.00420   0.73343
    D7        0.69547  -0.00006  -0.00397  -0.00142  -0.00539   0.69008
    D8        2.92641  -0.00005  -0.00438  -0.00056  -0.00494   2.92146
    D9       -1.32107  -0.00001  -0.00422  -0.00055  -0.00477  -1.32584
   D10       -2.37954  -0.00001   0.00381  -0.00245   0.00136  -2.37817
   D11        0.80229  -0.00001   0.00298  -0.00115   0.00183   0.80412
   D12       -0.16680   0.00000   0.00419  -0.00232   0.00187  -0.16493
   D13        3.01503   0.00000   0.00336  -0.00102   0.00234   3.01736
   D14        1.81436   0.00005   0.00412  -0.00148   0.00264   1.81701
   D15       -1.28700   0.00005   0.00329  -0.00018   0.00311  -1.28389
   D16       -1.37188   0.00005  -0.00650  -0.00127  -0.00771  -1.37959
   D17        0.65886  -0.00007  -0.00606  -0.00309  -0.00913   0.64973
   D18        2.75674   0.00006  -0.00596  -0.00071  -0.00675   2.74999
   D19        2.66262   0.00009  -0.00519  -0.00282  -0.00795   2.65467
   D20       -1.58982  -0.00003  -0.00476  -0.00464  -0.00937  -1.59919
   D21        0.50806   0.00010  -0.00465  -0.00226  -0.00699   0.50107
   D22        0.70542   0.00003  -0.00568  -0.00236  -0.00798   0.69744
   D23        2.73616  -0.00009  -0.00525  -0.00418  -0.00941   2.72675
   D24       -1.44915   0.00004  -0.00514  -0.00180  -0.00703  -1.45617
   D25       -0.90417   0.00004  -0.00245   0.00015  -0.00230  -0.90648
   D26       -2.98056   0.00005  -0.00235   0.00002  -0.00233  -2.98289
   D27        1.21376   0.00004  -0.00245  -0.00011  -0.00256   1.21120
   D28        3.13771  -0.00004  -0.00179  -0.00101  -0.00280   3.13491
   D29        1.06133  -0.00003  -0.00169  -0.00114  -0.00283   1.05850
   D30       -1.02754  -0.00004  -0.00179  -0.00127  -0.00306  -1.03060
   D31        1.08015  -0.00001  -0.00174  -0.00127  -0.00301   1.07713
   D32       -0.99624  -0.00001  -0.00164  -0.00140  -0.00304  -0.99928
   D33       -3.08510  -0.00002  -0.00174  -0.00153  -0.00327  -3.08837
   D34        0.91681   0.00007  -0.00250   0.00569   0.00319   0.92000
   D35       -1.20592   0.00004  -0.00181   0.00453   0.00272  -1.20320
   D36        2.99852   0.00006  -0.00202   0.00506   0.00303   3.00156
   D37       -3.12218   0.00000  -0.00315   0.00596   0.00280  -3.11937
   D38        1.03828  -0.00003  -0.00246   0.00479   0.00233   1.04061
   D39       -1.04046   0.00000  -0.00267   0.00532   0.00265  -1.03781
   D40       -1.07566   0.00001  -0.00317   0.00619   0.00302  -1.07264
   D41        3.08480  -0.00002  -0.00247   0.00502   0.00255   3.08735
   D42        1.00606   0.00000  -0.00269   0.00555   0.00287   1.00892
   D43        3.09336   0.00002   0.00084   0.00002   0.00086   3.09422
   D44       -0.00812   0.00002   0.00001   0.00132   0.00133  -0.00680
   D45        1.34449   0.00005   0.00749   0.00910   0.01673   1.36122
   D46       -0.79893   0.00005   0.00802   0.00931   0.01719  -0.78175
   D47       -2.80968   0.00012   0.00812   0.01035   0.01845  -2.79123
   D48       -2.31835  -0.00001   0.00818   0.01635   0.02438  -2.29397
   D49        1.78711  -0.00002   0.00625   0.01696   0.02298   1.81009
   D50       -0.24243   0.00003   0.00948   0.01711   0.02640  -0.21603
   D51        1.75393  -0.00004   0.00946   0.01650   0.02615   1.78008
   D52       -0.42379  -0.00006   0.00753   0.01710   0.02475  -0.39905
   D53       -2.45334   0.00000   0.01076   0.01725   0.02816  -2.42517
   D54       -0.24140   0.00004   0.00730   0.01773   0.02512  -0.21628
   D55       -2.41912   0.00003   0.00537   0.01834   0.02372  -2.39540
   D56        1.83452   0.00008   0.00860   0.01849   0.02713   1.86166
   D57        2.55564  -0.00008  -0.00093   0.00798   0.00701   2.56265
   D58        0.38944  -0.00013   0.00000   0.00693   0.00697   0.39641
   D59       -1.60298  -0.00007   0.00145   0.00806   0.00951  -1.59347
   D60       -1.05133   0.00001  -0.00004   0.00856   0.00851  -1.04282
   D61       -3.12360   0.00000  -0.00015   0.00835   0.00820  -3.11539
   D62        0.95302   0.00000  -0.00018   0.00892   0.00874   0.96176
   D63        3.11496   0.00003  -0.00005   0.00918   0.00913   3.12410
   D64        1.04270   0.00003  -0.00016   0.00898   0.00882   1.05152
   D65       -1.16387   0.00003  -0.00019   0.00955   0.00936  -1.15451
   D66        1.03633   0.00002   0.00008   0.00844   0.00852   1.04484
   D67       -1.03594   0.00001  -0.00003   0.00824   0.00821  -1.02773
   D68        3.04068   0.00001  -0.00006   0.00880   0.00874   3.04942
   D69       -3.11045   0.00001   0.00349  -0.00237   0.00111  -3.10933
   D70        1.04234   0.00001   0.00331  -0.00212   0.00119   1.04353
   D71       -1.04173   0.00001   0.00317  -0.00182   0.00135  -1.04038
   D72       -1.03990   0.00003   0.00349  -0.00202   0.00147  -1.03844
   D73        3.11288   0.00003   0.00331  -0.00177   0.00155   3.11442
   D74        1.02881   0.00003   0.00317  -0.00147   0.00170   1.03051
   D75        1.14627  -0.00003   0.00327  -0.00232   0.00095   1.14722
   D76       -0.98413  -0.00003   0.00310  -0.00207   0.00103  -0.98311
   D77       -3.06820  -0.00003   0.00295  -0.00177   0.00119  -3.06702
   D78       -3.13625  -0.00003   0.00269   0.00267   0.00536  -3.13089
   D79       -0.96658   0.00006   0.00374   0.00118   0.00492  -0.96166
   D80        1.04701  -0.00002   0.00289   0.00143   0.00432   1.05132
   D81        1.11446  -0.00001   0.00273   0.00277   0.00549   1.11995
   D82       -2.99906   0.00008   0.00377   0.00128   0.00505  -2.99401
   D83       -0.98547   0.00000   0.00292   0.00153   0.00445  -0.98102
   D84       -1.08133  -0.00003   0.00308   0.00206   0.00514  -1.07619
   D85        1.08834   0.00006   0.00413   0.00057   0.00470   1.09304
   D86        3.10192  -0.00002   0.00328   0.00082   0.00410   3.10602
   D87        3.09585  -0.00008  -0.00057   0.00041  -0.00016   3.09568
   D88       -0.01052   0.00001  -0.00012  -0.00073  -0.00085  -0.01138
   D89        2.50446  -0.00009  -0.00449  -0.02576  -0.03023   2.47423
   D90       -1.62810  -0.00001  -0.00613  -0.02547  -0.03161  -1.65971
   D91        0.42713  -0.00005  -0.00583  -0.02708  -0.03292   0.39421
   D92        0.27947  -0.00018  -0.00554  -0.02243  -0.02794   0.25153
   D93        2.43009  -0.00010  -0.00718  -0.02214  -0.02933   2.40077
   D94       -1.79786  -0.00014  -0.00688  -0.02375  -0.03064  -1.82850
   D95       -1.67402  -0.00008  -0.00502  -0.02479  -0.02979  -1.70380
   D96        0.47661   0.00000  -0.00666  -0.02449  -0.03117   0.44544
   D97        2.53184  -0.00004  -0.00637  -0.02610  -0.03248   2.49936
   D98        0.76423   0.00007  -0.00005   0.01865   0.01860   0.78282
   D99       -2.41242  -0.00002  -0.00050   0.01976   0.01925  -2.39317
   D100       3.00576  -0.00003   0.00078   0.01543   0.01621   3.02197
   D101      -0.17089  -0.00012   0.00032   0.01654   0.01686  -0.15403
   D102      -1.28675   0.00001   0.00075   0.01817   0.01892  -1.26783
   D103       1.81979  -0.00008   0.00029   0.01928   0.01957   1.83936
         Item               Value     Threshold  Converged?
 Maximum Force            0.000506     0.000450     NO 
 RMS     Force            0.000072     0.000300     YES
 Maximum Displacement     0.155472     0.001800     NO 
 RMS     Displacement     0.032657     0.001200     NO 
 Predicted change in Energy=-1.572753D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 21:33:31 2021, MaxMem=  4294967296 cpu:       120.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.821615    0.149989    0.458922
      2          6           0       -4.010325   -0.828662    0.357386
      3          6           0       -5.303070   -0.152579   -0.085839
      4          1           0       -5.523527    0.715100    0.529177
      5          1           0       -6.127444   -0.851112    0.016957
      6          1           0       -5.258510    0.164945   -1.120468
      7          6           0       -3.695640   -2.054822   -0.494085
      8          1           0       -2.788346   -2.563077   -0.178428
      9          1           0       -3.587230   -1.790371   -1.541980
     10          1           0       -4.505849   -2.772067   -0.417834
     11          6           0       -2.171245    0.539013   -0.853014
     12          8           0       -0.974838    0.591580   -1.004352
     13          7           0       -1.762627   -0.346038    1.356505
     14          1           0       -2.037915   -0.178717    2.311982
     15          1           0       -1.665057   -1.347084    1.260495
     16         29           0        0.058911    0.463497    1.006060
     17          1           0        4.483462   -1.066142   -0.610112
     18          1           0        5.321733    1.055517    0.346823
     19          1           0        4.301733    1.972786   -0.755131
     20          6           0        4.827963    1.031873   -0.620003
     21          6           0        3.891973   -0.165023   -0.736900
     22          1           0        2.634531    0.664247   -2.318240
     23          6           0        3.222303   -0.225683   -2.106133
     24          1           0        2.573642   -1.090847   -2.208681
     25          8           0        2.723973   -2.536380    0.332354
     26          6           0        2.879245   -0.174609    0.420288
     27          1           0        5.593227    0.975348   -1.386779
     28          7           0        1.947666    0.965689    0.442500
     29          6           0        2.053121   -1.436158    0.483632
     30          8           0        0.856869   -1.420388    0.697669
     31          1           0        2.149358   -3.301438    0.423433
     32          1           0        3.980745   -0.292333   -2.878513
     33         17           0       -0.393213    2.443104    2.057795
     34          1           0       -4.162030   -1.161330    1.381991
     35          1           0       -3.178492    1.086206    0.879445
     36          8           0       -3.018302    0.860116   -1.795725
     37          1           0       -2.542977    1.135799   -2.583392
     38          1           0        3.433943   -0.166217    1.355214
     39          1           0        2.288429    1.694576    1.048736
     40          1           0        1.863907    1.377700   -0.475493
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543081   0.000000
     3  C    2.558501   1.524705   0.000000
     4  H    2.761270   2.168524   1.086146   0.000000
     5  H    3.482246   2.144432   1.085407   1.755023   0.000000
     6  H    2.903989   2.174690   1.083174   1.759044   1.755322
     7  C    2.556039   1.525614   2.523692   3.472852   2.761114
     8  H    2.787122   2.188269   3.484667   4.327628   3.757469
     9  H    2.890462   2.170596   2.783311   3.783692   3.124929
    10  H    3.484790   2.150194   2.758170   3.754042   2.551212
    11  C    1.515090   2.591876   3.297754   3.630324   4.282617
    12  O    2.397240   3.617403   4.486762   4.801827   5.447365
    13  N    1.474162   2.506653   3.827860   3.994352   4.593595
    14  H    2.038643   2.851889   4.051106   4.015817   4.737457
    15  H    2.054598   2.566057   4.058890   4.435675   4.658891
    16  Cu   2.948742   4.318464   5.506598   5.608416   6.401367
    17  H    7.482376   8.552009   9.843051  10.227934  10.631593
    18  H    8.194307   9.520376  10.702015  10.852134  11.611533
    19  H    7.452423   8.841726   9.859887   9.988341  10.832278
    20  C    7.775465   9.084725  10.214014  10.419900  11.134285
    21  C    6.826528   8.005260   9.218072   9.540923  10.071134
    22  H    6.143828   7.317230   8.285911   8.640849   9.193566
    23  C    6.576441   7.664425   8.761787   9.182563   9.608144
    24  H    6.145289   7.071213   8.211540   8.736215   8.984421
    25  O    6.163290   6.947496   8.383961   8.867475   9.015941
    26  C    5.710225   6.920832   8.197983   8.450445   9.041061
    27  H    8.654328   9.925964  11.031498  11.283653  11.944897
    28  N    4.838562   6.222909   7.355463   7.475897   8.287898
    29  C    5.126356   6.095110   7.489020   7.876267   8.214725
    30  O    4.006785   4.914825   6.337670   6.730390   7.040459
    31  H    6.051791   6.637821   8.106377   8.661231   8.641456
    32  H    7.589876   8.638049   9.695760  10.146845  10.529552
    33  Cl   3.702959   5.165205   5.953102   5.625192   6.920858
    34  H    2.090055   1.087887   2.115201   2.470213   2.412966
    35  H    1.086602   2.152025   2.642005   2.399916   3.632272
    36  O    2.372003   2.910665   3.028106   3.420870   3.985083
    37  H    3.210161   3.828890   3.939010   4.329983   4.853662
    38  H    6.327349   7.540002   8.855067   9.038547   9.678850
    39  H    5.370865   6.820484   7.894941   7.890246   8.852797
    40  H    4.933004   6.329954   7.338878   7.484823   8.310945
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786088   0.000000
     8  H    3.798849   1.086805   0.000000
     9  H    2.606552   1.086173   1.759137   0.000000
    10  H    3.112272   1.084755   1.746657   1.752511   0.000000
    11  C    3.121324   3.029949   3.234013   2.811711   4.074679
    12  O    4.306431   3.829697   3.731330   3.575937   4.911840
    13  N    4.314823   3.175085   2.885027   3.717054   4.069295
    14  H    4.719327   3.760563   3.528521   4.455427   4.502006
    15  H    4.568164   2.775376   2.193380   3.427115   3.594088
    16  Cu   5.734651   4.763299   4.320883   4.986659   5.773507
    17  H    9.832703   8.239457   7.436824   8.156528   9.151768
    18  H   10.718564   9.575717   8.896263   9.541293  10.574331
    19  H    9.736530   8.958111   8.436579   8.775889  10.010041
    20  C   10.136024   9.066166   8.433672   8.923597  10.081215
    21  C    9.164461   7.823182   7.119636   7.695998   8.798972
    22  H    7.999003   7.126847   6.663483   6.733352   8.148916
    23  C    8.546830   7.335011   6.731074   7.009726   8.310160
    24  H    8.006486   6.570615   5.919485   6.236198   7.493519
    25  O    8.551485   6.490480   5.535998   6.625778   7.272459
    26  C    8.289288   6.899304   6.179388   6.948128   7.873301
    27  H   10.885213   9.811314   9.177763   9.589269  10.815420
    28  N    7.417077   6.468971   5.938649   6.493774   7.507254
    29  C    7.654843   5.864037   5.014786   6.003510   6.754065
    30  O    6.573946   4.748486   3.919295   4.990283   5.641820
    31  H    8.323217   6.046478   5.028751   6.249369   6.729023
    32  H    9.416138   8.229140   7.633304   7.829730   9.177489
    33  Cl   6.241993   6.135915   5.983243   6.409558   7.088055
    34  H    3.037034   2.129674   2.507351   3.045603   2.439684
    35  H    3.029001   3.467000   3.819500   3.782204   4.281482
    36  O    2.440854   3.263422   3.792991   2.722710   4.159825
    37  H    3.233701   3.984206   4.418795   3.276809   4.879952
    38  H    9.044193   7.603795   6.842067   7.767141   8.542509
    39  H    8.000095   7.228234   6.738486   7.306165   8.262200
    40  H    7.253661   6.533844   6.104214   6.394448   7.602479
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207086   0.000000
    13  N    2.415006   2.659583   0.000000
    14  H    3.248094   3.566730   1.008324   0.000000
    15  H    2.877587   3.060123   1.010362   1.615465   0.000000
    16  Cu   2.904385   2.264243   2.023897   2.552362   2.512968
    17  H    6.849865   5.718085   6.587849   7.201008   6.432914
    18  H    7.605992   6.456603   7.291912   7.716840   7.444631
    19  H    6.630591   5.460041   6.827328   7.363918   7.119471
    20  C    7.020408   5.832160   7.017201   7.563224   7.166242
    21  C    6.105060   4.932527   6.032380   6.667791   6.022246
    22  H    5.025739   3.841760   5.818885   6.631840   5.944683
    23  C    5.589761   4.415634   6.070739   6.869632   6.039703
    24  H    5.196944   4.107636   5.662907   6.521873   5.483376
    25  O    5.901381   5.025149   5.096672   5.670369   4.641062
    26  C    5.257186   4.179785   4.738446   5.268490   4.767739
    27  H    7.795019   6.590372   7.961172   8.558448   8.067493
    28  N    4.338875   3.282433   4.040088   4.548570   4.366899
    29  C    4.851102   3.936287   4.063275   4.654095   3.799514
    30  O    3.925983   3.209367   2.906898   3.539425   2.585007
    31  H    5.919965   5.191797   4.990856   5.554391   4.366914
    32  H    6.529989   5.371367   7.136146   7.948485   7.079476
    33  Cl   3.906375   3.625352   3.185343   3.105415   4.076616
    34  H    3.442331   4.350348   2.534263   2.518387   2.506819
    35  H    2.077350   2.940993   2.069682   2.225558   2.890776
    36  O    1.307408   2.207742   3.601121   4.348975   4.005432
    37  H    1.867765   2.290983   4.281072   5.093891   4.659498
    38  H    6.065621   5.057584   5.199681   5.554890   5.234809
    39  H    4.984042   4.010073   4.546415   4.880807   4.992654
    40  H    4.138643   2.992683   4.413529   5.041495   4.784527
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.952621   0.000000
    18  H    5.336889   2.473835   0.000000
    19  H    4.835420   3.047809   1.759570   0.000000
    20  C    5.070601   2.126134   1.085872   1.086506   0.000000
    21  C    4.257383   1.085334   2.169882   2.176801   1.523910
    22  H    4.210117   3.054586   3.804827   2.633467   2.798269
    23  C    4.490853   2.129547   3.473625   2.797077   2.523524
    24  H    4.367426   2.490671   4.323133   3.805910   3.480202
    25  O    4.068870   2.479040   4.432865   4.899442   4.250434
    26  C    2.950355   2.104772   2.735755   2.831323   2.517003
    27  H    6.051142   2.449995   1.756562   1.749805   1.084790
    28  N    2.034009   3.415639   3.376619   2.826693   3.070734
    29  C    2.803301   2.690677   4.112297   4.267515   3.874136
    30  O    2.069025   3.871428   5.117442   5.048895   4.849684
    31  H    4.345591   3.393052   5.390073   5.817144   5.200121
    32  H    5.571532   2.448908   3.744028   3.121306   2.751758
    33  Cl   2.286789   6.573773   6.124821   5.493293   6.035135
    34  H    4.538472   8.872546   9.794272   9.274981   9.467740
    35  H    3.299178   8.096723   8.516952   7.707894   8.145835
    36  O    4.180495   7.835343   8.613064   7.476883   7.935723
    37  H    4.483969   7.623203   8.393228   7.133943   7.628661
    38  H    3.450984   2.402886   2.464394   3.127610   2.698183
    39  H    2.547181   3.897629   3.178366   2.717485   3.110160
    40  H    2.507744   3.585046   3.568833   2.524940   2.987660
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.183916   0.000000
    23  C    1.525430   1.087401   0.000000
    24  H    2.182037   1.759564   1.086179   0.000000
    25  O    2.851467   4.156641   3.396155   2.927289   0.000000
    26  C    1.537788   2.874562   2.550118   2.800779   2.368502
    27  H    2.148733   3.117417   2.753402   3.750010   4.849770
    28  N    2.539650   2.860828   3.088623   3.413201   3.588771
    29  C    2.546931   3.549679   3.088546   2.763825   1.297465
    30  O    3.584102   4.074493   3.857966   3.391574   2.205668
    31  H    3.770965   4.845495   4.124340   3.463344   0.961140
    32  H    2.147230   1.743916   1.084550   1.751068   4.113988
    33  Cl   5.742426   5.610815   6.126391   6.284413   6.122847
    34  H    8.387449   7.950955   8.220147   7.633294   7.099968
    35  H    7.360002   6.647892   7.183655   6.882087   6.947053
    36  O    7.065686   5.680308   6.341960   5.936886   7.002759
    37  H    6.819843   5.205695   5.943052   5.592687   7.051755
    38  H    2.141665   3.850064   3.468320   3.781058   2.677307
    39  H    3.036108   3.538063   3.809555   4.295427   4.313223
    40  H    2.561519   2.120989   2.659899   3.098610   4.088075
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.457396   0.000000
    28  N    1.472621   4.078783   0.000000
    29  C    1.509304   4.673986   2.404513   0.000000
    30  O    2.391424   5.702417   2.635965   1.215352   0.000000
    31  H    3.210888   5.781695   4.271933   1.868731   2.298713
    32  H    3.479835   2.536214   4.092085   4.040803   4.880593
    33  Cl   4.499203   7.060939   3.204941   4.848836   4.282431
    34  H    7.174821  10.363229   6.537220   6.285753   5.071958
    35  H    6.204568   9.060415   5.146158   5.821406   4.753967
    36  O    6.384546   8.622003   5.448085   6.015619   5.141465
    37  H    6.335595   8.225293   5.417642   6.094729   5.372002
    38  H    1.087127   3.672084   2.079249   2.068592   2.940514
    39  H    2.058607   4.167818   1.007431   3.190017   3.446101
    40  H    2.059855   3.860072   1.009693   2.978846   3.196832
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.828202   0.000000
    33  Cl   6.491191   7.140116   0.000000
    34  H    6.732943   9.231026   5.258577   0.000000
    35  H    6.917034   8.202274   3.314734   2.504260   0.000000
    36  O    6.996277   7.175459   4.924079   3.936018   2.689482
    37  H    7.123769   6.684729   5.279314   4.860288   3.521020
    38  H    3.513970   4.270754   4.685008   7.660926   6.746794
    39  H    5.036913   4.715403   2.961368   7.062272   5.503272
    40  H    4.773247   3.611720   3.556294   6.797709   5.229399
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960393   0.000000
    38  H    7.253498   7.275400   0.000000
    39  H    6.078542   6.070180   2.206509   0.000000
    40  H    5.083981   4.891051   2.863596   1.613662   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.11D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.732545    0.171108    0.079406
      2          6           0       -3.928129   -0.719965    0.476477
      3          6           0       -5.197943   -0.396008   -0.302849
      4          1           0       -5.428821    0.664219   -0.254586
      5          1           0       -6.033009   -0.938158    0.129406
      6          1           0       -5.115795   -0.680262   -1.344827
      7          6           0       -3.599301   -2.208770    0.423277
      8          1           0       -2.708629   -2.462212    0.992149
      9          1           0       -3.453497   -2.544448   -0.599382
     10          1           0       -4.419546   -2.780807    0.843593
     11          6           0       -2.035023   -0.195986   -1.214503
     12          8           0       -0.833769   -0.222683   -1.329968
     13          7           0       -1.709294    0.240257    1.138335
     14          1           0       -2.014007    0.890092    1.846560
     15          1           0       -1.619809   -0.656296    1.595518
     16         29           0        0.131728    0.751997    0.471313
     17          1           0        4.589724   -1.368470    0.073384
     18          1           0        5.419690    0.942940   -0.223940
     19          1           0        4.446841    1.120894   -1.679269
     20          6           0        4.957789    0.402194   -1.044526
     21          6           0        4.012838   -0.679477   -0.535254
     22          1           0        2.817491   -0.834049   -2.356447
     23          6           0        3.387979   -1.468015   -1.681857
     24          1           0        2.733418   -2.259309   -1.328036
     25          8           0        2.783837   -2.121683    1.595582
     26          6           0        2.962513   -0.077365    0.412940
     27          1           0        5.747205   -0.049150   -1.636032
     28          7           0        2.043509    0.890631   -0.209177
     29          6           0        2.120705   -1.116449    1.112698
     30          8           0        0.918305   -0.998485    1.244601
     31          1           0        2.198021   -2.724282    2.061935
     32          1           0        4.170649   -1.930967   -2.272916
     33         17           0       -0.332630    2.983490    0.286350
     34          1           0       -4.117197   -0.454742    1.514460
     35          1           0       -3.092590    1.184197   -0.077828
     36          8           0       -2.846939   -0.435361   -2.210901
     37          1           0       -2.342886   -0.619471   -3.007386
     38          1           0        3.486186    0.433938    1.216794
     39          1           0        2.372250    1.833443   -0.075187
     40          1           0        1.994631    0.747524   -1.207481
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5261401      0.1905478      0.1728807
 Leave Link  202 at Sun Jul 25 21:33:31 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2162.2393574343 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2763
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.34D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     166
 GePol: Fraction of low-weight points (<1% of avg)   =       6.01%
 GePol: Cavity surface area                          =    370.693 Ang**2
 GePol: Cavity volume                                =    401.549 Ang**3
 Leave Link  301 at Sun Jul 25 21:33:31 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.76D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 21:33:33 2021, MaxMem=  4294967296 cpu:        29.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 21:33:34 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999951    0.009881   -0.000689    0.000616 Ang=   1.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76200855050    
 Leave Link  401 at Sun Jul 25 21:33:48 2021, MaxMem=  4294967296 cpu:       160.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22902507.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2750.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.27D-15 for   2441    338.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for   2750.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.02D-11 for   2537   2535.
 E= -2905.10766904317    
 DIIS: error= 7.19D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10766904317     IErMin= 1 ErrMin= 7.19D-04
 ErrMax= 7.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-03 BMatP= 5.54D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.19D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.465 Goal=   None    Shift=    0.000
 RMSDP=1.26D-03 MaxDP=2.30D-01              OVMax= 7.20D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.92D-04    CP:  1.03D+00
 E= -2905.10960890565     Delta-E=       -0.001939862477 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10960890565     IErMin= 2 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 5.54D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
 Coeff-Com: -0.961D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.960D-01 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=2.48D-02 DE=-1.94D-03 OVMax= 1.74D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.74D-05    CP:  1.03D+00  1.09D+00
 E= -2905.10966587082     Delta-E=       -0.000056965174 Rises=F Damp=F
 DIIS: error= 7.98D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10966587082     IErMin= 3 ErrMin= 7.98D-05
 ErrMax= 7.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-05 BMatP= 1.34D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.532D-01 0.456D+00 0.597D+00
 Coeff:     -0.532D-01 0.456D+00 0.597D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=2.72D-03 DE=-5.70D-05 OVMax= 6.18D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.67D-05    CP:  1.03D+00  1.09D+00  1.01D+00
 E= -2905.10967493221     Delta-E=       -0.000009061387 Rises=F Damp=F
 DIIS: error= 3.39D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10967493221     IErMin= 4 ErrMin= 3.39D-05
 ErrMax= 3.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-06 BMatP= 5.34D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.401D-02-0.169D-01 0.243D+00 0.778D+00
 Coeff:     -0.401D-02-0.169D-01 0.243D+00 0.778D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.58D-06 MaxDP=7.61D-04 DE=-9.06D-06 OVMax= 2.76D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.42D-06    CP:  1.03D+00  1.09D+00  1.10D+00  9.44D-01
 E= -2905.10967637822     Delta-E=       -0.000001446009 Rises=F Damp=F
 DIIS: error= 2.04D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10967637822     IErMin= 5 ErrMin= 2.04D-05
 ErrMax= 2.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 6.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-02-0.489D-01 0.836D-01 0.427D+00 0.536D+00
 Coeff:      0.229D-02-0.489D-01 0.836D-01 0.427D+00 0.536D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.20D-06 MaxDP=2.13D-04 DE=-1.45D-06 OVMax= 1.46D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.01D-06    CP:  1.03D+00  1.09D+00  1.11D+00  9.53D-01  9.18D-01
 E= -2905.10967668471     Delta-E=       -0.000000306491 Rises=F Damp=F
 DIIS: error= 1.99D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10967668471     IErMin= 6 ErrMin= 1.99D-05
 ErrMax= 1.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 1.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-02-0.167D-01 0.100D-02 0.692D-01 0.207D+00 0.738D+00
 Coeff:      0.133D-02-0.167D-01 0.100D-02 0.692D-01 0.207D+00 0.738D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.77D-06 MaxDP=3.75D-04 DE=-3.06D-07 OVMax= 1.82D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  1.03D+00  1.09D+00  1.12D+00  9.74D-01  9.55D-01
                    CP:  1.12D+00
 E= -2905.10967683787     Delta-E=       -0.000000153161 Rises=F Damp=F
 DIIS: error= 1.77D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10967683787     IErMin= 7 ErrMin= 1.77D-05
 ErrMax= 1.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.96D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-03 0.876D-02-0.281D-01-0.114D+00-0.931D-01 0.371D+00
 Coeff-Com:  0.856D+00
 Coeff:     -0.140D-03 0.876D-02-0.281D-01-0.114D+00-0.931D-01 0.371D+00
 Coeff:      0.856D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=2.35D-04 DE=-1.53D-07 OVMax= 2.32D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.25D-07    CP:  1.03D+00  1.09D+00  1.12D+00  9.83D-01  1.02D+00
                    CP:  1.45D+00  1.23D+00
 E= -2905.10967700298     Delta-E=       -0.000000165114 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10967700298     IErMin= 8 ErrMin= 1.53D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-08 BMatP= 1.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.935D-03 0.144D-01-0.100D-01-0.830D-01-0.168D+00-0.359D+00
 Coeff-Com:  0.287D+00 0.132D+01
 Coeff:     -0.935D-03 0.144D-01-0.100D-01-0.830D-01-0.168D+00-0.359D+00
 Coeff:      0.287D+00 0.132D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=1.77D-04 DE=-1.65D-07 OVMax= 3.81D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.97D-07    CP:  1.03D+00  1.09D+00  1.12D+00  9.90D-01  1.07D+00
                    CP:  1.83D+00  1.77D+00  2.21D+00
 E= -2905.10967721664     Delta-E=       -0.000000213653 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10967721664     IErMin= 9 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-08 BMatP= 7.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-03-0.510D-02 0.272D-01 0.987D-01 0.523D-01-0.523D+00
 Coeff-Com: -0.813D+00 0.329D+00 0.183D+01
 Coeff:     -0.131D-03-0.510D-02 0.272D-01 0.987D-01 0.523D-01-0.523D+00
 Coeff:     -0.813D+00 0.329D+00 0.183D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.78D-06 MaxDP=3.97D-04 DE=-2.14D-07 OVMax= 6.60D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  1.03D+00  1.09D+00  1.12D+00  1.01D+00  1.06D+00
                    CP:  2.29D+00  2.86D+00  3.00D+00  2.68D+00
 E= -2905.10967744841     Delta-E=       -0.000000231774 Rises=F Damp=F
 DIIS: error= 4.63D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10967744841     IErMin=10 ErrMin= 4.63D-06
 ErrMax= 4.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 4.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.473D-03-0.982D-02 0.142D-01 0.769D-01 0.107D+00 0.180D-01
 Coeff-Com: -0.429D+00-0.613D+00 0.629D+00 0.121D+01
 Coeff:      0.473D-03-0.982D-02 0.142D-01 0.769D-01 0.107D+00 0.180D-01
 Coeff:     -0.429D+00-0.613D+00 0.629D+00 0.121D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.88D-06 MaxDP=2.85D-04 DE=-2.32D-07 OVMax= 4.33D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.75D-07    CP:  1.03D+00  1.09D+00  1.12D+00  1.01D+00  1.05D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
 E= -2905.10967750636     Delta-E=       -0.000000057952 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10967750636     IErMin=11 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-03-0.207D-02 0.130D-03 0.721D-02 0.245D-01 0.805D-01
 Coeff-Com:  0.864D-02-0.238D+00-0.886D-01 0.346D+00 0.861D+00
 Coeff:      0.154D-03-0.207D-02 0.130D-03 0.721D-02 0.245D-01 0.805D-01
 Coeff:      0.864D-02-0.238D+00-0.886D-01 0.346D+00 0.861D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.68D-07 MaxDP=7.68D-05 DE=-5.80D-08 OVMax= 6.87D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.72D-07    CP:  1.03D+00  1.09D+00  1.12D+00  1.01D+00  1.04D+00
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.20D+00
 E= -2905.10967750904     Delta-E=       -0.000000002674 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10967750904     IErMin=12 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-10 BMatP= 1.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-04 0.117D-02-0.288D-02-0.130D-01-0.109D-01 0.280D-01
 Coeff-Com:  0.994D-01 0.187D-01-0.166D+00-0.102D+00 0.362D+00 0.785D+00
 Coeff:     -0.330D-04 0.117D-02-0.288D-02-0.130D-01-0.109D-01 0.280D-01
 Coeff:      0.994D-01 0.187D-01-0.166D+00-0.102D+00 0.362D+00 0.785D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.54D-07 MaxDP=3.53D-05 DE=-2.67D-09 OVMax= 1.53D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.86D-08    CP:  1.03D+00  1.09D+00  1.12D+00  1.02D+00  1.04D+00
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.27D+00  1.35D+00
 E= -2905.10967750981     Delta-E=       -0.000000000778 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10967750981     IErMin=13 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 6.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.331D-04 0.557D-03-0.471D-03-0.338D-02-0.571D-02-0.117D-01
 Coeff-Com:  0.157D-01 0.401D-01-0.445D-02-0.753D-01-0.992D-01 0.119D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.331D-04 0.557D-03-0.471D-03-0.338D-02-0.571D-02-0.117D-01
 Coeff:      0.157D-01 0.401D-01-0.445D-02-0.753D-01-0.992D-01 0.119D+00
 Coeff:      0.103D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.54D-08 MaxDP=1.20D-05 DE=-7.78D-10 OVMax= 1.20D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.83D-08    CP:  1.03D+00  1.09D+00  1.12D+00  1.01D+00  1.04D+00
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.29D+00  1.50D+00  1.43D+00
 E= -2905.10967751015     Delta-E=       -0.000000000337 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10967751015     IErMin=14 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 2.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-04-0.662D-03 0.196D-02 0.841D-02 0.593D-02-0.253D-01
 Coeff-Com: -0.671D-01-0.897D-03 0.124D+00 0.466D-01-0.312D+00-0.531D+00
 Coeff-Com:  0.409D+00 0.134D+01
 Coeff:      0.116D-04-0.662D-03 0.196D-02 0.841D-02 0.593D-02-0.253D-01
 Coeff:     -0.671D-01-0.897D-03 0.124D+00 0.466D-01-0.312D+00-0.531D+00
 Coeff:      0.409D+00 0.134D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.15D-08 MaxDP=9.30D-06 DE=-3.37D-10 OVMax= 2.07D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.32D-08    CP:  1.03D+00  1.09D+00  1.12D+00  1.01D+00  1.04D+00
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.31D+00  1.68D+00  1.95D+00  2.31D+00
 E= -2905.10967751084     Delta-E=       -0.000000000691 Rises=F Damp=F
 DIIS: error= 8.05D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10967751084     IErMin=15 ErrMin= 8.05D-07
 ErrMax= 8.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 2.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.486D-04-0.109D-02 0.173D-02 0.925D-02 0.105D-01 0.126D-02
 Coeff-Com: -0.582D-01-0.511D-01 0.758D-01 0.119D+00-0.590D-01-0.427D+00
 Coeff-Com: -0.105D+01 0.724D+00 0.171D+01
 Coeff:      0.486D-04-0.109D-02 0.173D-02 0.925D-02 0.105D-01 0.126D-02
 Coeff:     -0.582D-01-0.511D-01 0.758D-01 0.119D+00-0.590D-01-0.427D+00
 Coeff:     -0.105D+01 0.724D+00 0.171D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=1.59D-05 DE=-6.91D-10 OVMax= 3.78D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.87D-08    CP:  1.03D+00  1.09D+00  1.12D+00  1.01D+00  1.04D+00
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.34D+00  1.96D+00  2.82D+00  3.00D+00  2.50D+00
 E= -2905.10967751156     Delta-E=       -0.000000000717 Rises=F Damp=F
 DIIS: error= 3.67D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10967751156     IErMin=16 ErrMin= 3.67D-07
 ErrMax= 3.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 1.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-05 0.123D-03-0.658D-03-0.226D-02-0.119D-02 0.133D-01
 Coeff-Com:  0.193D-01-0.749D-02-0.450D-01-0.780D-03 0.137D+00 0.182D+00
 Coeff-Com: -0.414D+00-0.511D+00 0.308D+00 0.132D+01
 Coeff:      0.302D-05 0.123D-03-0.658D-03-0.226D-02-0.119D-02 0.133D-01
 Coeff:      0.193D-01-0.749D-02-0.450D-01-0.780D-03 0.137D+00 0.182D+00
 Coeff:     -0.414D+00-0.511D+00 0.308D+00 0.132D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=1.05D-05 DE=-7.17D-10 OVMax= 2.36D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.73D-08    CP:  1.03D+00  1.09D+00  1.12D+00  1.01D+00  1.04D+00
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.35D+00  2.10D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00
 E= -2905.10967751168     Delta-E=       -0.000000000124 Rises=F Damp=F
 DIIS: error= 9.16D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10967751168     IErMin=17 ErrMin= 9.16D-08
 ErrMax= 9.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-12 BMatP= 3.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-04 0.307D-03-0.666D-03-0.297D-02-0.326D-02 0.524D-02
 Coeff-Com:  0.184D-01 0.113D-01-0.338D-01-0.284D-01 0.620D-01 0.164D+00
 Coeff-Com:  0.106D+00-0.344D+00-0.298D+00 0.463D+00 0.882D+00
 Coeff:     -0.106D-04 0.307D-03-0.666D-03-0.297D-02-0.326D-02 0.524D-02
 Coeff:      0.184D-01 0.113D-01-0.338D-01-0.284D-01 0.620D-01 0.164D+00
 Coeff:      0.106D+00-0.344D+00-0.298D+00 0.463D+00 0.882D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.56D-08 MaxDP=6.57D-06 DE=-1.24D-10 OVMax= 5.75D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.03D+00  1.09D+00  1.12D+00  1.01D+00  1.04D+00
                    CP:  2.63D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.35D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.47D+00
 E= -2905.10967751166     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 2.79D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10967751168     IErMin=18 ErrMin= 2.79D-08
 ErrMax= 2.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 7.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-06-0.322D-04 0.131D-03 0.541D-03 0.176D-03-0.200D-02
 Coeff-Com: -0.525D-02 0.196D-02 0.911D-02 0.933D-03-0.279D-01-0.407D-01
 Coeff-Com:  0.759D-01 0.115D+00-0.468D-01-0.286D+00-0.737D-01 0.128D+01
 Coeff:     -0.296D-06-0.322D-04 0.131D-03 0.541D-03 0.176D-03-0.200D-02
 Coeff:     -0.525D-02 0.196D-02 0.911D-02 0.933D-03-0.279D-01-0.407D-01
 Coeff:      0.759D-01 0.115D+00-0.468D-01-0.286D+00-0.737D-01 0.128D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.59D-08 MaxDP=4.05D-06 DE= 1.91D-11 OVMax= 1.23D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.50D-09    CP:  1.03D+00  1.09D+00  1.12D+00  1.01D+00  1.04D+00
                    CP:  2.63D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.35D+00  2.11D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  1.63D+00  1.46D+00
 E= -2905.10967751168     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 1.99D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2905.10967751168     IErMin=19 ErrMin= 1.99D-08
 ErrMax= 1.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-13 BMatP= 1.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-05-0.469D-04 0.113D-03 0.498D-03 0.476D-03-0.106D-02
 Coeff-Com: -0.344D-02-0.115D-02 0.619D-02 0.392D-02-0.135D-01-0.288D-01
 Coeff-Com: -0.111D-02 0.658D-01 0.296D-01-0.107D+00-0.126D+00 0.232D+00
 Coeff-Com:  0.943D+00
 Coeff:      0.136D-05-0.469D-04 0.113D-03 0.498D-03 0.476D-03-0.106D-02
 Coeff:     -0.344D-02-0.115D-02 0.619D-02 0.392D-02-0.135D-01-0.288D-01
 Coeff:     -0.111D-02 0.658D-01 0.296D-01-0.107D+00-0.126D+00 0.232D+00
 Coeff:      0.943D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.00D-09 MaxDP=4.38D-07 DE=-1.73D-11 OVMax= 3.99D-07

 Error on total polarization charges =  0.01689
 SCF Done:  E(UBHandHLYP) =  -2905.10967751     A.U. after   19 cycles
            NFock= 19  Conv=0.30D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900718987052D+03 PE=-1.119879227949D+04 EE= 3.230724257494D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sun Jul 25 21:48:54 2021, MaxMem=  4294967296 cpu:     10568.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.13348983D+03


 **** Warning!!: The largest beta MO coefficient is  0.13670986D+03

 Leave Link  801 at Sun Jul 25 21:48:54 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 21:49:01 2021, MaxMem=  4294967296 cpu:        77.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 21:49:01 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Sun Jul 25 22:08:17 2021, MaxMem=  4294967296 cpu:     14110.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.75D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.83D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.41D-01 1.72D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.08D-03 7.58D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.31D-05 8.10D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.86D-07 5.69D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.95D-09 4.87D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.36D-11 4.55D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.18D-13 4.24D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.27D-14 5.87D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.99D-16 1.56D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.24D-15
 Solved reduced A of dimension   870 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.58 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Jul 25 23:29:15 2021, MaxMem=  4294967296 cpu:     77605.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Sun Jul 25 23:29:33 2021, MaxMem=  4294967296 cpu:       294.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sun Jul 25 23:29:34 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sun Jul 25 23:39:40 2021, MaxMem=  4294967296 cpu:      9514.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.14436205D+00-3.10310239D+00 8.25723690D-01
 Polarizability= 2.39985743D+02-2.17950950D+00 2.13272098D+02
                -2.59446358D+00-3.18845491D+00 1.96468039D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000026640    0.000051626    0.000040469
      2        6           0.000007578   -0.000012484   -0.000026363
      3        6          -0.000005227    0.000009399   -0.000003234
      4        1           0.000004752    0.000009834   -0.000004127
      5        1          -0.000001709    0.000003030   -0.000013690
      6        1           0.000002636    0.000000184   -0.000018243
      7        6           0.000015762   -0.000021451   -0.000004776
      8        1          -0.000021183   -0.000017677    0.000009354
      9        1           0.000003331   -0.000013531   -0.000009296
     10        1          -0.000001796   -0.000002515   -0.000006513
     11        6           0.000043188   -0.000002135    0.000080799
     12        8          -0.000094974    0.000010523    0.000010063
     13        7           0.000063657   -0.000003791   -0.000122715
     14        1          -0.000022250    0.000012949   -0.000084901
     15        1          -0.000010315    0.000044547    0.000020698
     16       29           0.000070392   -0.000106860   -0.000126982
     17        1           0.000010868   -0.000001605    0.000017364
     18        1           0.000018716    0.000004988   -0.000026390
     19        1          -0.000030505   -0.000009405    0.000018413
     20        6           0.000026305    0.000011193    0.000016450
     21        6          -0.000022470   -0.000020224   -0.000007005
     22        1           0.000009473   -0.000031146   -0.000011454
     23        6          -0.000101178   -0.000003785   -0.000025257
     24        1          -0.000019068    0.000009699    0.000051747
     25        8           0.000015315   -0.000015682    0.000015334
     26        6           0.000056034    0.000038985    0.000030156
     27        1           0.000007028   -0.000003161    0.000005390
     28        7           0.000123537   -0.000113460    0.000151850
     29        6          -0.000009950    0.000004289   -0.000044037
     30        8          -0.000044978    0.000114574    0.000008319
     31        1          -0.000004766   -0.000006591    0.000022372
     32        1           0.000008674   -0.000012949    0.000015154
     33       17           0.000001810    0.000037141    0.000067847
     34        1          -0.000015398   -0.000002972    0.000003834
     35        1           0.000005090    0.000006436   -0.000002527
     36        8          -0.000038390    0.000012994    0.000003467
     37        1          -0.000007111   -0.000010610   -0.000038776
     38        1           0.000005558    0.000006841    0.000033479
     39        1          -0.000047628   -0.000002168   -0.000055324
     40        1           0.000025835    0.000024971    0.000009051
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000151850 RMS     0.000041011
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Sun Jul 25 23:39:41 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000415598 RMS     0.000061656
 Search for a local minimum.
 Step number  12 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .61656D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.09D-05 DEPred=-1.57D-05 R= 1.97D+00
 TightC=F SS=  1.41D+00  RLast= 1.39D-01 DXNew= 1.4016D+00 4.1753D-01
 Trust test= 1.97D+00 RLast= 1.39D-01 DXMaxT set to 8.33D-01
 ITU=  1  1  1  0 -1  0  1  1  1  0 -1  0
     Eigenvalues ---   -0.00175   0.00151   0.00181   0.00208   0.00267
     Eigenvalues ---    0.00294   0.00312   0.00373   0.00576   0.00742
     Eigenvalues ---    0.01037   0.01152   0.01881   0.01947   0.01997
     Eigenvalues ---    0.02453   0.03551   0.03648   0.03769   0.03847
     Eigenvalues ---    0.03952   0.04096   0.04280   0.04477   0.04585
     Eigenvalues ---    0.04597   0.04648   0.04691   0.04746   0.04774
     Eigenvalues ---    0.04809   0.04869   0.04900   0.04919   0.04944
     Eigenvalues ---    0.04961   0.05024   0.05218   0.05342   0.05859
     Eigenvalues ---    0.05949   0.06153   0.06268   0.06990   0.07939
     Eigenvalues ---    0.08896   0.09135   0.10199   0.10930   0.11666
     Eigenvalues ---    0.12469   0.12658   0.12832   0.12984   0.13392
     Eigenvalues ---    0.13596   0.14186   0.14306   0.15253   0.15353
     Eigenvalues ---    0.15459   0.15601   0.16084   0.16145   0.17286
     Eigenvalues ---    0.17736   0.19130   0.19203   0.19708   0.20175
     Eigenvalues ---    0.20626   0.20959   0.25439   0.25654   0.26261
     Eigenvalues ---    0.27318   0.27516   0.27942   0.30535   0.30683
     Eigenvalues ---    0.31686   0.32146   0.34293   0.34381   0.34831
     Eigenvalues ---    0.34878   0.35009   0.35069   0.35194   0.35219
     Eigenvalues ---    0.35301   0.35343   0.35506   0.35698   0.35814
     Eigenvalues ---    0.35859   0.36116   0.36167   0.36240   0.36356
     Eigenvalues ---    0.38405   0.42231   0.46816   0.47049   0.47635
     Eigenvalues ---    0.47874   0.48542   0.51873   0.54991   0.55239
     Eigenvalues ---    0.75551   0.85737   0.88910   1.40109
 Eigenvalue     1 is  -1.75D-03 should be greater than     0.000000 Eigenvector:
                          D89       D95       D91       D90       D97
   1                    0.30904   0.28795   0.28180   0.27445   0.26071
                          D96       D92       D94       D93       D99
   1                    0.25336   0.25113   0.22390   0.21654  -0.20055
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.75508711D-03 EMin=-1.75106081D-03
 I=     1 Eig=   -1.75D-03 Dot1= -5.03D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  5.03D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  2.72D-05.
 Quartic linear search produced a step of  0.22618.
 Iteration  1 RMS(Cart)=  0.21313828 RMS(Int)=  0.00748674
 Iteration  2 RMS(Cart)=  0.02112364 RMS(Int)=  0.00011401
 Iteration  3 RMS(Cart)=  0.00014077 RMS(Int)=  0.00010372
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00010372
 ITry= 1 IFail=0 DXMaxC= 1.08D+00 DCOld= 1.00D+10 DXMaxT= 8.33D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91600   0.00006   0.00005   0.00007   0.00012   2.91612
    R2        2.86310  -0.00010  -0.00006  -0.00067  -0.00074   2.86237
    R3        2.78576   0.00003   0.00004   0.00109   0.00113   2.78689
    R4        2.05338   0.00000  -0.00003  -0.00002  -0.00005   2.05333
    R5        2.88127   0.00001  -0.00001   0.00008   0.00006   2.88134
    R6        2.88299   0.00005   0.00003  -0.00002   0.00000   2.88300
    R7        2.05581   0.00001   0.00000  -0.00039  -0.00039   2.05542
    R8        2.05252   0.00000   0.00002  -0.00001   0.00001   2.05253
    R9        2.05112   0.00000   0.00000  -0.00002  -0.00002   2.05110
   R10        2.04690   0.00001   0.00001  -0.00006  -0.00005   2.04685
   R11        2.05376   0.00000  -0.00003  -0.00003  -0.00006   2.05370
   R12        2.05257   0.00000   0.00000   0.00007   0.00006   2.05263
   R13        2.04989   0.00000   0.00001   0.00002   0.00002   2.04992
   R14        2.28106  -0.00010   0.00000   0.00002   0.00003   2.28109
   R15        2.47064   0.00005   0.00002  -0.00029  -0.00028   2.47037
   R16        1.90546  -0.00007  -0.00001   0.00023   0.00022   1.90567
   R17        1.90931  -0.00004  -0.00001   0.00016   0.00015   1.90946
   R18        3.82461   0.00006  -0.00004   0.00064   0.00059   3.82520
   R19        3.84372  -0.00001  -0.00001   0.00318   0.00318   3.84690
   R20        4.32141   0.00006   0.00021  -0.00439  -0.00417   4.31723
   R21        2.05098   0.00001  -0.00002  -0.00019  -0.00022   2.05077
   R22        2.05200  -0.00002  -0.00001  -0.00053  -0.00054   2.05146
   R23        2.05320   0.00001  -0.00003  -0.00001  -0.00004   2.05316
   R24        2.87977   0.00003  -0.00002  -0.00064  -0.00066   2.87912
   R25        2.04996   0.00000   0.00000   0.00003   0.00002   2.04998
   R26        2.88264   0.00004   0.00010   0.00296   0.00306   2.88570
   R27        2.90600  -0.00008   0.00011   0.00185   0.00197   2.90796
   R28        2.05489  -0.00002   0.00001   0.00061   0.00063   2.05552
   R29        2.05258   0.00000   0.00003   0.00038   0.00041   2.05299
   R30        2.04950   0.00000   0.00000  -0.00027  -0.00027   2.04923
   R31        2.45185   0.00002   0.00007   0.00048   0.00055   2.45241
   R32        1.81629   0.00001   0.00000  -0.00007  -0.00007   1.81622
   R33        2.78285  -0.00016   0.00005   0.00001   0.00006   2.78291
   R34        2.85217  -0.00007   0.00001  -0.00064  -0.00063   2.85154
   R35        2.05437   0.00003  -0.00003  -0.00282  -0.00284   2.05153
   R36        1.90377  -0.00005  -0.00001  -0.00060  -0.00060   1.90317
   R37        1.90804   0.00000  -0.00006  -0.00131  -0.00137   1.90667
   R38        2.29668   0.00004  -0.00002   0.00003   0.00001   2.29669
   R39        1.81488   0.00002   0.00001   0.00010   0.00010   1.81498
    A1        2.02256  -0.00006  -0.00004  -0.00217  -0.00220   2.02035
    A2        1.96065  -0.00008   0.00005   0.00102   0.00107   1.96172
    A3        1.89537   0.00004  -0.00016  -0.00007  -0.00023   1.89514
    A4        1.88101   0.00013   0.00008  -0.00046  -0.00038   1.88064
    A5        1.82851  -0.00003  -0.00009   0.00138   0.00129   1.82980
    A6        1.86524   0.00000   0.00016   0.00051   0.00068   1.86592
    A7        1.97257  -0.00004  -0.00023   0.00014  -0.00009   1.97248
    A8        1.96878   0.00004   0.00014  -0.00006   0.00009   1.96886
    A9        1.81254   0.00001  -0.00003  -0.00003  -0.00005   1.81248
   A10        1.94876   0.00000   0.00013  -0.00061  -0.00049   1.94827
   A11        1.86622   0.00001  -0.00001   0.00014   0.00012   1.86634
   A12        1.88456  -0.00003  -0.00001   0.00052   0.00051   1.88507
   A13        1.94091  -0.00001  -0.00012   0.00042   0.00030   1.94121
   A14        1.90822   0.00000   0.00007  -0.00030  -0.00023   1.90799
   A15        1.95279   0.00000   0.00001   0.00000   0.00002   1.95281
   A16        1.88214   0.00000   0.00003   0.00024   0.00027   1.88241
   A17        1.89128   0.00001   0.00002  -0.00014  -0.00012   1.89116
   A18        1.88637   0.00000   0.00000  -0.00023  -0.00023   1.88614
   A19        1.96705   0.00001   0.00000   0.00014   0.00015   1.96719
   A20        1.94266   0.00002   0.00004   0.00016   0.00020   1.94287
   A21        1.91572   0.00000  -0.00006  -0.00012  -0.00017   1.91555
   A22        1.88678  -0.00001   0.00006   0.00022   0.00028   1.88705
   A23        1.86910  -0.00001   0.00000  -0.00032  -0.00032   1.86878
   A24        1.87900  -0.00001  -0.00005  -0.00012  -0.00016   1.87884
   A25        2.14744   0.00004   0.00005  -0.00099  -0.00094   2.14650
   A26        1.99250  -0.00007  -0.00009   0.00090   0.00081   1.99331
   A27        2.14249   0.00003   0.00003   0.00013   0.00016   2.14265
   A28        1.90181  -0.00020  -0.00011   0.00031   0.00051   1.90232
   A29        1.92292  -0.00009  -0.00001  -0.00092  -0.00111   1.92181
   A30        1.98944   0.00042   0.00038  -0.00209  -0.00161   1.98783
   A31        1.85544   0.00008  -0.00021  -0.00196  -0.00229   1.85315
   A32        1.92136  -0.00010  -0.00031   0.00765   0.00726   1.92862
   A33        1.86809  -0.00013   0.00022  -0.00303  -0.00288   1.86521
   A34        1.65959   0.00003   0.00014   0.00991   0.01007   1.66966
   A35        1.66824   0.00004  -0.00037   0.00553   0.00522   1.67346
   A36        1.88821   0.00000  -0.00006  -0.00051  -0.00058   1.88764
   A37        1.94410   0.00004  -0.00012  -0.00044  -0.00056   1.94354
   A38        1.88568  -0.00002   0.00003   0.00047   0.00050   1.88618
   A39        1.95319  -0.00005   0.00004   0.00068   0.00071   1.95391
   A40        1.87432   0.00002   0.00006   0.00003   0.00009   1.87442
   A41        1.91574   0.00001   0.00006  -0.00022  -0.00016   1.91558
   A42        1.88432  -0.00003  -0.00002   0.00119   0.00115   1.88547
   A43        1.88714   0.00002  -0.00004   0.00088   0.00084   1.88797
   A44        1.83985   0.00003   0.00011   0.00254   0.00264   1.84249
   A45        1.94951   0.00006   0.00022   0.00393   0.00416   1.95367
   A46        1.93014   0.00009  -0.00014   0.00426   0.00412   1.93427
   A47        1.96719  -0.00017  -0.00014  -0.01244  -0.01258   1.95461
   A48        1.96042   0.00004   0.00016   0.00336   0.00351   1.96393
   A49        1.95907  -0.00006  -0.00005  -0.00192  -0.00196   1.95710
   A50        1.91207  -0.00001  -0.00004   0.00091   0.00087   1.91294
   A51        1.88668   0.00000  -0.00008  -0.00318  -0.00325   1.88342
   A52        1.86437   0.00000  -0.00002   0.00034   0.00032   1.86470
   A53        1.87700   0.00003   0.00002   0.00047   0.00048   1.87748
   A54        1.93351   0.00000   0.00006  -0.00003   0.00003   1.93355
   A55        2.00769   0.00002  -0.00046  -0.01459  -0.01516   1.99253
   A56        1.97932   0.00005  -0.00042  -0.02190  -0.02239   1.95694
   A57        1.88712   0.00005   0.00010   0.01105   0.01132   1.89844
   A58        1.87584  -0.00015   0.00047   0.00663   0.00666   1.88250
   A59        1.87951   0.00002   0.00036   0.01088   0.01121   1.89071
   A60        1.82311   0.00001   0.00003   0.01206   0.01209   1.83520
   A61        1.98277  -0.00023   0.00064   0.01538   0.01593   1.99870
   A62        1.90286   0.00014  -0.00060   0.00562   0.00486   1.90772
   A63        1.85003  -0.00001   0.00009  -0.01828  -0.01822   1.83181
   A64        1.93407   0.00008   0.00001   0.00256   0.00229   1.93636
   A65        1.93343   0.00009   0.00009  -0.00461  -0.00404   1.92939
   A66        1.85453  -0.00006  -0.00029  -0.00252  -0.00294   1.85158
   A67        2.00521   0.00009  -0.00038  -0.00420  -0.00461   2.00060
   A68        2.14178   0.00009   0.00001  -0.00113  -0.00114   2.14063
   A69        2.13566  -0.00017   0.00037   0.00575   0.00609   2.14175
   A70        1.91901   0.00004   0.00008   0.00071   0.00079   1.91980
   A71        3.32783   0.00008  -0.00023   0.01544   0.01529   3.34312
   A72        3.16329  -0.00009   0.00099   0.06207   0.06278   3.22608
    D1       -1.36114   0.00005  -0.00096   0.00389   0.00293  -1.35821
    D2        0.87024   0.00006  -0.00086   0.00311   0.00225   0.87249
    D3        2.90612   0.00005  -0.00082   0.00368   0.00286   2.90898
    D4        2.74936  -0.00001  -0.00109   0.00545   0.00435   2.75371
    D5       -1.30245   0.00000  -0.00099   0.00466   0.00367  -1.29878
    D6        0.73343  -0.00001  -0.00095   0.00524   0.00429   0.73772
    D7        0.69008   0.00001  -0.00122   0.00424   0.00302   0.69310
    D8        2.92146   0.00001  -0.00112   0.00346   0.00234   2.92380
    D9       -1.32584   0.00001  -0.00108   0.00403   0.00295  -1.32289
   D10       -2.37817   0.00001   0.00031   0.00359   0.00389  -2.37428
   D11        0.80412   0.00000   0.00041   0.00263   0.00304   0.80717
   D12       -0.16493  -0.00003   0.00042   0.00292   0.00334  -0.16159
   D13        3.01736  -0.00004   0.00053   0.00196   0.00249   3.01985
   D14        1.81701   0.00001   0.00060   0.00395   0.00454   1.82155
   D15       -1.28389   0.00001   0.00070   0.00299   0.00369  -1.28019
   D16       -1.37959   0.00001  -0.00174   0.01511   0.01346  -1.36613
   D17        0.64973  -0.00006  -0.00207   0.01241   0.01037   0.66010
   D18        2.74999  -0.00001  -0.00153   0.00639   0.00475   2.75474
   D19        2.65467   0.00004  -0.00180   0.01756   0.01585   2.67053
   D20       -1.59919  -0.00003  -0.00212   0.01485   0.01276  -1.58644
   D21        0.50107   0.00003  -0.00158   0.00884   0.00714   0.50821
   D22        0.69744   0.00002  -0.00181   0.01594   0.01423   0.71167
   D23        2.72675  -0.00005  -0.00213   0.01324   0.01114   2.73789
   D24       -1.45617   0.00000  -0.00159   0.00723   0.00552  -1.45065
   D25       -0.90648   0.00001  -0.00052   0.00160   0.00108  -0.90540
   D26       -2.98289   0.00001  -0.00053   0.00124   0.00071  -2.98218
   D27        1.21120   0.00001  -0.00058   0.00173   0.00115   1.21235
   D28        3.13491  -0.00001  -0.00063   0.00210   0.00146   3.13637
   D29        1.05850  -0.00002  -0.00064   0.00173   0.00109   1.05959
   D30       -1.03060  -0.00001  -0.00069   0.00222   0.00153  -1.02907
   D31        1.07713   0.00001  -0.00068   0.00172   0.00104   1.07818
   D32       -0.99928   0.00000  -0.00069   0.00136   0.00067  -0.99860
   D33       -3.08837   0.00001  -0.00074   0.00185   0.00111  -3.08727
   D34        0.92000   0.00003   0.00072   0.00272   0.00345   0.92344
   D35       -1.20320   0.00001   0.00061   0.00222   0.00283  -1.20037
   D36        3.00156   0.00001   0.00069   0.00233   0.00302   3.00458
   D37       -3.11937   0.00001   0.00063   0.00234   0.00297  -3.11640
   D38        1.04061   0.00000   0.00053   0.00183   0.00236   1.04297
   D39       -1.03781   0.00000   0.00060   0.00195   0.00255  -1.03527
   D40       -1.07264   0.00001   0.00068   0.00247   0.00315  -1.06948
   D41        3.08735   0.00000   0.00058   0.00197   0.00254   3.08989
   D42        1.00892   0.00000   0.00065   0.00208   0.00273   1.01165
   D43        3.09422   0.00002   0.00019   0.00205   0.00224   3.09647
   D44       -0.00680   0.00001   0.00030   0.00112   0.00142  -0.00538
   D45        1.36122  -0.00001   0.00378   0.00729   0.01112   1.37234
   D46       -0.78175   0.00002   0.00389   0.00255   0.00604  -0.77570
   D47       -2.79123   0.00005   0.00417   0.00262   0.00664  -2.78459
   D48       -2.29397   0.00001   0.00552   0.09773   0.10334  -2.19063
   D49        1.81009   0.00001   0.00520   0.06050   0.06544   1.87553
   D50       -0.21603  -0.00002   0.00597   0.07879   0.08428  -0.13175
   D51        1.78008  -0.00004   0.00591   0.09416   0.10067   1.88074
   D52       -0.39905  -0.00003   0.00560   0.05693   0.06277  -0.33628
   D53       -2.42517  -0.00006   0.00637   0.07522   0.08161  -2.34357
   D54       -0.21628   0.00002   0.00568   0.08066   0.08673  -0.12954
   D55       -2.39540   0.00002   0.00536   0.04343   0.04884  -2.34657
   D56        1.86166   0.00000   0.00614   0.06172   0.06767   1.92933
   D57        2.56265  -0.00002   0.00159   0.07565   0.07694   2.63959
   D58        0.39641  -0.00007   0.00158   0.05707   0.05847   0.45488
   D59       -1.59347  -0.00005   0.00215   0.06659   0.06879  -1.52468
   D60       -1.04282   0.00000   0.00193   0.00537   0.00730  -1.03552
   D61       -3.11539  -0.00004   0.00186   0.00122   0.00307  -3.11232
   D62        0.96176   0.00006   0.00198   0.01133   0.01331   0.97507
   D63        3.12410   0.00000   0.00207   0.00586   0.00793   3.13203
   D64        1.05152  -0.00004   0.00200   0.00171   0.00371   1.05523
   D65       -1.15451   0.00007   0.00212   0.01183   0.01394  -1.14057
   D66        1.04484   0.00000   0.00193   0.00553   0.00746   1.05231
   D67       -1.02773  -0.00004   0.00186   0.00138   0.00324  -1.02449
   D68        3.04942   0.00007   0.00198   0.01150   0.01348   3.06290
   D69       -3.10933  -0.00002   0.00025  -0.00292  -0.00266  -3.11200
   D70        1.04353   0.00000   0.00027   0.00019   0.00046   1.04399
   D71       -1.04038  -0.00001   0.00031   0.00022   0.00053  -1.03985
   D72       -1.03844  -0.00001   0.00033   0.00143   0.00176  -1.03667
   D73        3.11442   0.00001   0.00035   0.00454   0.00489   3.11931
   D74        1.03051   0.00001   0.00039   0.00456   0.00495   1.03547
   D75        1.14722   0.00002   0.00022   0.00051   0.00072   1.14793
   D76       -0.98311   0.00004   0.00023   0.00361   0.00384  -0.97926
   D77       -3.06702   0.00004   0.00027   0.00364   0.00391  -3.06311
   D78       -3.13089   0.00008   0.00121   0.00727   0.00836  -3.12253
   D79       -0.96166  -0.00007   0.00111  -0.01465  -0.01339  -0.97505
   D80        1.05132   0.00000   0.00098  -0.00525  -0.00428   1.04704
   D81        1.11995   0.00005   0.00124   0.00235   0.00346   1.12341
   D82       -2.99401  -0.00010   0.00114  -0.01957  -0.01829  -3.01230
   D83       -0.98102  -0.00002   0.00101  -0.01017  -0.00918  -0.99020
   D84       -1.07619   0.00003   0.00116   0.00330   0.00433  -1.07186
   D85        1.09304  -0.00012   0.00106  -0.01863  -0.01742   1.07562
   D86        3.10602  -0.00004   0.00093  -0.00922  -0.00831   3.09772
   D87        3.09568  -0.00003  -0.00004   0.01475   0.01469   3.11037
   D88       -0.01138   0.00000  -0.00019   0.00125   0.00108  -0.01029
   D89        2.47423  -0.00018  -0.00684  -0.18542  -0.19220   2.28204
   D90       -1.65971  -0.00010  -0.00715  -0.16467  -0.17187  -1.83158
   D91        0.39421  -0.00007  -0.00745  -0.16908  -0.17661   0.21759
   D92        0.25153  -0.00013  -0.00632  -0.15068  -0.15686   0.09467
   D93        2.40077  -0.00006  -0.00663  -0.12993  -0.13652   2.26425
   D94       -1.82850  -0.00003  -0.00693  -0.13434  -0.14127  -1.96977
   D95       -1.70380  -0.00009  -0.00674  -0.17277  -0.17946  -1.88326
   D96        0.44544  -0.00001  -0.00705  -0.15202  -0.15912   0.28631
   D97        2.49936   0.00002  -0.00735  -0.15643  -0.16387   2.33548
   D98        0.78282   0.00007   0.00421   0.10704   0.11123   0.89405
   D99       -2.39317   0.00005   0.00435   0.12033   0.12469  -2.26848
   D100       3.02197   0.00002   0.00367   0.07683   0.08044   3.10241
   D101      -0.15403   0.00000   0.00381   0.09013   0.09390  -0.06012
   D102      -1.26783  -0.00002   0.00428   0.09751   0.10183  -1.16600
   D103       1.83936  -0.00004   0.00443   0.11080   0.11529   1.95465
         Item               Value     Threshold  Converged?
 Maximum Force            0.000416     0.000450     YES
 RMS     Force            0.000062     0.000300     YES
 Maximum Displacement     1.084638     0.001800     NO 
 RMS     Displacement     0.222458     0.001200     NO 
 Predicted change in Energy=-4.469468D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Sun Jul 25 23:39:49 2021, MaxMem=  4294967296 cpu:       114.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.739180    0.148067    0.450923
      2          6           0       -3.927862   -0.814730    0.247579
      3          6           0       -5.178907   -0.115671   -0.273027
      4          1           0       -5.432868    0.744099    0.340180
      5          1           0       -6.015743   -0.806150   -0.240921
      6          1           0       -5.058385    0.218757   -1.296181
      7          6           0       -3.566853   -2.028630   -0.603083
      8          1           0       -2.691349   -2.555228   -0.232599
      9          1           0       -3.379546   -1.746058   -1.635030
     10          1           0       -4.389112   -2.736163   -0.599883
     11          6           0       -1.998377    0.554002   -0.806354
     12          8           0       -0.793886    0.591449   -0.876290
     13          7           0       -1.747330   -0.377793    1.407279
     14          1           0       -2.090342   -0.239161    2.345401
     15          1           0       -1.646185   -1.376197    1.289173
     16         29           0        0.098054    0.428037    1.200849
     17          1           0        4.336406   -1.058857   -0.775832
     18          1           0        5.299882    1.088372   -0.022216
     19          1           0        4.077590    1.974937   -0.924394
     20          6           0        4.635951    1.043965   -0.879958
     21          6           0        3.716470   -0.168706   -0.807682
     22          1           0        2.169393    0.608374   -2.145721
     23          6           0        2.804608   -0.266817   -2.028647
     24          1           0        2.163025   -1.142726   -1.991042
     25          8           0        2.827300   -2.536128    0.547065
     26          6           0        2.919417   -0.173244    0.508631
     27          1           0        5.246074    0.988654   -1.775217
     28          7           0        1.985740    0.956551    0.651884
     29          6           0        2.134367   -1.448630    0.693245
     30          8           0        0.952996   -1.457272    0.978518
     31          1           0        2.281680   -3.311769    0.703272
     32          1           0        3.406779   -0.340423   -2.927485
     33         17           0       -0.385721    2.380033    2.284816
     34          1           0       -4.154952   -1.163821    1.252377
     35          1           0       -3.114988    1.079490    0.865485
     36          8           0       -2.775833    0.906125   -1.796559
     37          1           0       -2.245679    1.188907   -2.545845
     38          1           0        3.617347   -0.146872    1.339761
     39          1           0        2.342721    1.638493    1.301342
     40          1           0        1.875775    1.438743   -0.227556
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543144   0.000000
     3  C    2.558502   1.524739   0.000000
     4  H    2.761064   2.168771   1.086151   0.000000
     5  H    3.482104   2.144284   1.085397   1.755190   0.000000
     6  H    2.904493   2.174711   1.083148   1.758949   1.755147
     7  C    2.556166   1.525616   2.523305   3.472720   2.760920
     8  H    2.788780   2.188348   3.484397   4.327767   3.756454
     9  H    2.889460   2.170769   2.784047   3.783976   3.126740
    10  H    3.485004   2.150081   2.756373   3.753048   2.549457
    11  C    1.514700   2.589810   3.293733   3.625798   4.278897
    12  O    2.396299   3.614170   4.482450   4.798256   5.442864
    13  N    1.474758   2.508095   3.829865   3.997566   4.595586
    14  H    2.039603   2.847563   4.051006   4.019974   4.734904
    15  H    2.054430   2.570256   4.063192   4.442433   4.664674
    16  Cu   2.947993   4.319860   5.505837   5.606402   6.401596
    17  H    7.281861   8.330972   9.575155   9.996742  10.369040
    18  H    8.107684   9.425807  10.550718  10.744383  11.475208
    19  H    7.190084   8.558214   9.511975   9.672793  10.491757
    20  C    7.547611   8.835439   9.901746  10.146910  10.830046
    21  C    6.584819   7.743819   8.911589   9.266132   9.769520
    22  H    5.572121   6.702957   7.617660   7.999531   8.522065
    23  C    6.087198   7.127942   8.175669   8.630719   9.015844
    24  H    5.626806   6.497531   7.609888   8.166535   8.370690
    25  O    6.180602   6.977472   8.404197   8.890055   9.045063
    26  C    5.668006   6.882215   8.136164   8.404199   8.988854
    27  H    8.332260   9.565824  10.590389  10.889193  11.506690
    28  N    4.797801   6.186403   7.303239   7.428192   8.241841
    29  C    5.134162   6.111552   7.496296   7.886430   8.228594
    30  O    4.060497   4.976938   6.400508   6.784746   7.104529
    31  H    6.102719   6.708299   8.174875   8.723311   8.718765
    32  H    7.030297   8.006432   8.989476   9.486474   9.809101
    33  Cl   3.726071   5.186869   5.978774   5.650804   6.944657
    34  H    2.089926   1.087683   2.115174   2.470897   2.412553
    35  H    1.086573   2.151892   2.642798   2.400208   3.632375
    36  O    2.372165   2.909813   3.023240   3.413465   3.981069
    37  H    3.210530   3.827207   3.933377   4.322635   4.848330
    38  H    6.425143   7.653044   8.942939   9.148737   9.784152
    39  H    5.363795   6.815345   7.882298   7.885656   8.844138
    40  H    4.839833   6.243885   7.224044   7.363499   8.204620
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784923   0.000000
     8  H    3.798560   1.086772   0.000000
     9  H    2.606495   1.086207   1.759314   0.000000
    10  H    3.108747   1.084768   1.746435   1.752444   0.000000
    11  C    3.117045   3.028436   3.236776   2.807955   4.072276
    12  O    4.301297   3.824762   3.730453   3.567249   4.906634
    13  N    4.315976   3.174506   2.884718   3.713749   4.070581
    14  H    4.720178   3.751779   3.517308   4.447091   4.493780
    15  H    4.568483   2.774035   2.190496   3.419401   3.597456
    16  Cu   5.733045   4.766647   4.328442   4.986241   5.778361
    17  H    9.495533   7.964409   7.205801   7.793997   8.887012
    18  H   10.472483   9.416586   8.785206   9.271873  10.432515
    19  H    9.310662   8.635352   8.174321   8.364191   9.694577
    20  C    9.738294   8.763761   8.189176   8.520714   9.788748
    21  C    8.796979   7.519839   6.861950   7.316146   8.505027
    22  H    7.287955   6.499081   6.106982   6.049371   7.522602
    23  C    7.911949   6.762525   6.218373   6.370781   7.738776
    24  H    7.381411   5.961775   5.352778   5.586667   6.885119
    25  O    8.554003   6.516563   5.573484   6.626514   7.309727
    26  C    8.188793   6.837403   6.140356   6.837102   7.823808
    27  H   10.344278   9.388588   8.828446   9.049841  10.396754
    28  N    7.345678   6.427872   5.915240   6.428092   7.472737
    29  C    7.646808   5.875439   5.036793   5.992710   6.773899
    30  O    6.642291   4.822547   3.994192   5.068033   5.715334
    31  H    8.386833   6.128487   5.116564   6.322072   6.821217
    32  H    8.639030   7.542177   7.025307   7.049855   8.481346
    33  Cl   6.271239   6.155963   6.000842   6.430616   7.108030
    34  H    3.036916   2.129903   2.506651   3.045878   2.440893
    35  H    3.031576   3.467172   3.820528   3.782366   4.281343
    36  O    2.435754   3.265407   3.799220   2.724818   4.159442
    37  H    3.227099   3.984014   4.423605   3.275555   4.877217
    38  H    9.074701   7.676483   6.933408   7.769382   8.635395
    39  H    7.971144   7.210943   6.729200   7.267862   8.250446
    40  H    7.121299   6.464202   6.067162   6.304153   7.537724
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207100   0.000000
    13  N    2.414837   2.657663   0.000000
    14  H    3.251326   3.570715   1.008438   0.000000
    15  H    2.870704   3.047504   1.010441   1.614231   0.000000
    16  Cu   2.905125   2.266444   2.024207   2.558168   2.511062
    17  H    6.536950   5.390130   6.499358   7.191459   6.336903
    18  H    7.359687   6.173361   7.338684   7.872950   7.486099
    19  H    6.241023   5.064349   6.700875   7.323740   6.992252
    20  C    6.652803   5.448662   6.928140   7.569172   7.073016
    21  C    5.760363   4.574479   5.899396   6.608022   5.883274
    22  H    4.378032   3.223781   5.379317   6.247706   5.504149
    23  C    5.023585   3.874752   5.704212   6.564571   5.661114
    24  H    4.647541   3.604630   5.236848   6.141033   5.032336
    25  O    5.887937   4.992060   5.130850   5.717803   4.680623
    26  C    5.142253   4.036259   4.756883   5.336268   4.785506
    27  H    7.321863   6.119392   7.804047   8.503529   7.904824
    28  N    4.261653   3.192951   4.035703   4.572982   4.363339
    29  C    4.831036   3.898722   4.089512   4.694742   3.827918
    30  O    3.992692   3.269430   2.939536   3.551629   2.618936
    31  H    5.961715   5.214330   5.033564   5.590356   4.417900
    32  H    5.874938   4.766694   6.734717   7.617868   6.662243
    33  Cl   3.935782   3.654891   3.198383   3.125633   4.085259
    34  H    3.440945   4.348444   2.537416   2.512432   2.518009
    35  H    2.077981   2.942700   2.070677   2.231342   2.892627
    36  O    1.307262   2.207720   3.601505   4.351713   4.000855
    37  H    1.868179   2.291739   4.281365   5.097822   4.652582
    38  H    6.052552   4.991491   5.370069   5.796339   5.405421
    39  H    4.946073   3.959380   4.561266   4.926224   4.999988
    40  H    4.015822   2.875040   4.370283   5.016527   4.756949
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.907316   0.000000
    18  H    5.384324   2.471197   0.000000
    19  H    4.769305   3.048436   1.758954   0.000000
    20  C    5.030073   2.126601   1.085586   1.086486   0.000000
    21  C    4.181296   1.085220   2.168962   2.176979   1.523562
    22  H    3.939860   3.058136   3.813086   2.645817   2.806386
    23  C    4.270586   2.131497   3.476880   2.804518   2.528133
    24  H    4.113340   2.491456   4.323649   3.810921   3.483029
    25  O    4.081972   2.491944   4.424335   4.906947   4.257309
    26  C    2.966614   2.107608   2.745921   2.830125   2.521163
    27  H    5.972719   2.453277   1.756659   1.749860   1.084803
    28  N    2.035694   3.409673   3.384571   2.810267   3.062320
    29  C    2.815336   2.675647   4.119314   4.256018   3.865995
    30  O    2.082006   3.831963   5.135872   5.016395   4.824342
    31  H    4.359123   3.388991   5.384897   5.815828   5.198233
    32  H    5.346151   2.451523   3.750451   3.134208   2.760392
    33  Cl   2.284582   6.594848   6.270316   5.512194   6.084247
    34  H    4.541445   8.730854   9.802593   9.075510   9.311345
    35  H    3.295527   7.923997   8.461568   7.465834   7.945118
    36  O    4.179981   7.448958   8.270349   6.990882   7.469518
    37  H    4.484386   7.176993   7.957028   6.575004   7.081880
    38  H    3.568648   2.413399   2.492334   3.136925   2.717131
    39  H    2.552222   3.945267   3.286219   2.841983   3.220316
    40  H    2.494426   3.548707   3.448105   2.370881   2.863573
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.188069   0.000000
    23  C    1.527048   1.087733   0.000000
    24  H    2.182257   1.757930   1.086397   0.000000
    25  O    2.868910   4.191876   3.432868   2.970659   0.000000
    26  C    1.538828   2.866887   2.541597   2.785747   2.364991
    27  H    2.148323   3.122155   2.757026   3.754271   4.864930
    28  N    2.528233   2.825163   3.058173   3.379859   3.594164
    29  C    2.528643   3.506026   3.042138   2.701813   1.297758
    30  O    3.533794   3.937942   3.726754   3.222018   2.205243
    31  H    3.771001   4.847359   4.124145   3.460947   0.961104
    32  H    2.149177   1.744275   1.084407   1.751439   4.150833
    33  Cl   5.734770   5.412674   5.982473   6.098270   6.124698
    34  H    8.197157   7.394936   7.746303   7.101904   7.150702
    35  H    7.143270   6.100328   6.725337   6.399642   6.963108
    36  O    6.654557   4.966470   5.707098   5.350507   6.981172
    37  H    6.357008   4.471016   5.281290   5.018066   7.012638
    38  H    2.149840   3.849097   3.467147   3.768425   2.638387
    39  H    3.098571   3.601865   3.864243   4.313614   4.269802
    40  H    2.511693   2.110706   2.648697   3.139487   4.159933
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.461112   0.000000
    28  N    1.472654   4.064681   0.000000
    29  C    1.508972   4.660083   2.410124   0.000000
    30  O    2.395065   5.656512   2.645711   1.215357   0.000000
    31  H    3.208572   5.781364   4.278875   1.868980   2.297895
    32  H    3.474530   2.545029   4.063666   3.994602   4.746079
    33  Cl   4.538502   7.080743   3.211946   4.852073   4.268898
    34  H    7.181999  10.108351   6.524160   6.320544   5.123695
    35  H    6.173390   8.768633   5.106679   5.828961   4.795460
    36  O    6.238173   8.022360   5.354436   5.987826   5.214486
    37  H    6.153332   7.533945   5.308895   6.052529   5.445633
    38  H    1.085624   3.693949   2.086351   2.076484   2.991055
    39  H    2.059942   4.279832   1.007113   3.153335   3.408711
    40  H    2.056614   3.735873   1.008968   3.041656   3.270021
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.824639   0.000000
    33  Cl   6.481738   6.996572   0.000000
    34  H    6.807748   8.679228   5.275598   0.000000
    35  H    6.959418   7.676993   3.339883   2.502729   0.000000
    36  O    7.044020   6.407618   4.954055   3.934800   2.689156
    37  H    7.163088   5.868116   5.311639   4.858718   3.522051
    38  H    3.493665   4.276820   4.827312   7.839034   6.859537
    39  H    4.986633   4.788665   2.993576   7.076377   5.503549
    40  H    4.857836   3.577573   3.508904   6.732994   5.121672
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960447   0.000000
    38  H    7.198476   7.159421   0.000000
    39  H    6.027682   6.004697   2.194010   0.000000
    40  H    4.937905   4.735321   2.829087   1.611045   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.07D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.677713    0.153644    0.037159
      2          6           0       -3.867746   -0.715982    0.494175
      3          6           0       -5.108796   -0.530711   -0.372024
      4          1           0       -5.367115    0.519777   -0.469339
      5          1           0       -5.948948   -1.038485    0.091005
      6          1           0       -4.973352   -0.942053   -1.364830
      7          6           0       -3.500783   -2.189302    0.643082
      8          1           0       -2.632516   -2.343335    1.278267
      9          1           0       -3.298669   -2.645382   -0.321794
     10          1           0       -4.326052   -2.728758    1.095454
     11          6           0       -1.918653   -0.352485   -1.171965
     12          8           0       -0.713195   -0.363171   -1.233991
     13          7           0       -1.700835    0.382085    1.118100
     14          1           0       -2.055588    1.096060    1.735627
     15          1           0       -1.602443   -0.452248    1.679526
     16         29           0        0.150563    0.869340    0.460590
     17          1           0        4.408170   -1.523473   -0.017928
     18          1           0        5.370863    0.602323   -0.830965
     19          1           0        4.164405    0.681772   -2.108488
     20          6           0        4.718117    0.006849   -1.461701
     21          6           0        3.792548   -0.871678   -0.629383
     22          1           0        2.266612   -1.160744   -2.170683
     23          6           0        2.896452   -1.745634   -1.504075
     24          1           0        2.250663   -2.389573   -0.913686
     25          8           0        2.875402   -1.792095    1.928414
     26          6           0        2.978194   -0.022679    0.362596
     27          1           0        5.339748   -0.614553   -2.097494
     28          7           0        2.047584    0.923350   -0.275920
     29          6           0        2.185292   -0.874994    1.322733
     30          8           0        1.000236   -0.702171    1.529775
     31          1           0        2.324434   -2.282211    2.544808
     32          1           0        3.510101   -2.383297   -2.130779
     33         17           0       -0.339052    3.054222    0.006846
     34          1           0       -4.109568   -0.328285    1.481225
     35          1           0       -3.054941    1.128603   -0.259147
     36          8           0       -2.681460   -0.733720   -2.162782
     37          1           0       -2.140259   -1.003858   -2.908828
     38          1           0        3.665211    0.541964    0.985305
     39          1           0        2.398903    1.865667   -0.222153
     40          1           0        1.951303    0.716500   -1.258752
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4974868      0.1985378      0.1809101
 Leave Link  202 at Sun Jul 25 23:39:49 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2171.7103355620 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2742
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.46D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     158
 GePol: Fraction of low-weight points (<1% of avg)   =       5.76%
 GePol: Cavity surface area                          =    367.078 Ang**2
 GePol: Cavity volume                                =    400.494 Ang**3
 Leave Link  301 at Sun Jul 25 23:39:49 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.82D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   600   600   600   600   600 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Sun Jul 25 23:39:51 2021, MaxMem=  4294967296 cpu:        40.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Sun Jul 25 23:39:52 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997849    0.065182   -0.006801    0.001262 Ang=   7.52 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76049132782    
 Leave Link  401 at Sun Jul 25 23:40:01 2021, MaxMem=  4294967296 cpu:       137.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22555692.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2737.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.09D-15 for   1697    127.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   2737.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.50D-10 for   2480   2457.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.77D-15 for    856.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.46D-15 for   2232    405.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    603.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.42D-16 for   2726   2544.
 E= -2905.02625512823    
 DIIS: error= 5.26D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.02625512823     IErMin= 1 ErrMin= 5.26D-03
 ErrMax= 5.26D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-01 BMatP= 2.27D-01
 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.26D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.465 Goal=   None    Shift=    0.000
 GapD=    0.465 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.52D-03 MaxDP=1.72D+00              OVMax= 4.69D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.84D-03    CP:  1.17D+00
 E= -2905.10658982415     Delta-E=       -0.080334695916 Rises=F Damp=F
 DIIS: error= 1.03D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10658982415     IErMin= 2 ErrMin= 1.03D-03
 ErrMax= 1.03D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-03 BMatP= 2.27D-01
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
 Coeff-Com: -0.977D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.967D-01 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.02D-03 MaxDP=2.35D-01 DE=-8.03D-02 OVMax= 1.12D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.14D-04    CP:  1.18D+00  1.09D+00
 E= -2905.10886278762     Delta-E=       -0.002272963469 Rises=F Damp=F
 DIIS: error= 4.48D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10886278762     IErMin= 3 ErrMin= 4.48D-04
 ErrMax= 4.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 5.21D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03
 Coeff-Com: -0.506D-01 0.435D+00 0.615D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.504D-01 0.433D+00 0.617D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.87D-04 MaxDP=3.74D-02 DE=-2.27D-03 OVMax= 3.35D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.20D-04    CP:  1.19D+00  1.10D+00  1.04D+00
 E= -2905.10914205910     Delta-E=       -0.000279271489 Rises=F Damp=F
 DIIS: error= 3.19D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10914205910     IErMin= 4 ErrMin= 3.19D-04
 ErrMax= 3.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 1.81D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03
 Coeff-Com: -0.608D-02 0.294D-02 0.305D+00 0.698D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.606D-02 0.293D-02 0.304D+00 0.699D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.32D-05 MaxDP=5.44D-03 DE=-2.79D-04 OVMax= 1.61D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.36D-05    CP:  1.19D+00  1.10D+00  1.09D+00  9.25D-01
 E= -2905.10919813081     Delta-E=       -0.000056071701 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10919813081     IErMin= 5 ErrMin= 1.73D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-05 BMatP= 3.88D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03
 Coeff-Com:  0.190D-02-0.459D-01 0.114D+00 0.400D+00 0.529D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.190D-02-0.458D-01 0.114D+00 0.400D+00 0.530D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.15D-05 MaxDP=4.00D-03 DE=-5.61D-05 OVMax= 9.53D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.73D-05    CP:  1.19D+00  1.10D+00  1.10D+00  8.89D-01  8.73D-01
 E= -2905.10921012447     Delta-E=       -0.000011993666 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10921012447     IErMin= 6 ErrMin= 1.49D-04
 ErrMax= 1.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-06 BMatP= 7.70D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03
 Coeff-Com:  0.126D-02-0.164D-01 0.565D-02 0.609D-01 0.202D+00 0.747D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.126D-02-0.164D-01 0.564D-02 0.608D-01 0.201D+00 0.747D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.30D-06 MaxDP=1.86D-03 DE=-1.20D-05 OVMax= 1.17D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.14D-06    CP:  1.19D+00  1.10D+00  1.10D+00  8.94D-01  8.72D-01
                    CP:  9.74D-01
 E= -2905.10921614038     Delta-E=       -0.000006015908 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10921614038     IErMin= 7 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 7.77D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
 Coeff-Com: -0.135D-04 0.639D-02-0.299D-01-0.877D-01-0.825D-01 0.284D+00
 Coeff-Com:  0.910D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.135D-04 0.638D-02-0.299D-01-0.876D-01-0.824D-01 0.283D+00
 Coeff:      0.910D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.49D-06 MaxDP=2.46D-03 DE=-6.02D-06 OVMax= 1.45D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.90D-06    CP:  1.19D+00  1.10D+00  1.11D+00  8.90D-01  9.05D-01
                    CP:  1.21D+00  1.32D+00
 E= -2905.10922246112     Delta-E=       -0.000006320737 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10922246112     IErMin= 8 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 4.29D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com: -0.901D-03 0.144D-01-0.157D-01-0.753D-01-0.182D+00-0.400D+00
 Coeff-Com:  0.314D+00 0.135D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.900D-03 0.144D-01-0.157D-01-0.752D-01-0.182D+00-0.399D+00
 Coeff:      0.314D+00 0.135D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=2.02D-03 DE=-6.32D-06 OVMax= 2.42D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.23D-06    CP:  1.19D+00  1.10D+00  1.11D+00  8.83D-01  9.07D-01
                    CP:  1.50D+00  1.92D+00  2.11D+00
 E= -2905.10923108590     Delta-E=       -0.000008624779 Rises=F Damp=F
 DIIS: error= 9.31D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10923108590     IErMin= 9 ErrMin= 9.31D-05
 ErrMax= 9.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 2.91D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-03-0.314D-02 0.287D-01 0.745D-01 0.520D-01-0.425D+00
 Coeff-Com: -0.908D+00 0.281D+00 0.190D+01
 Coeff:     -0.232D-03-0.314D-02 0.287D-01 0.745D-01 0.520D-01-0.425D+00
 Coeff:     -0.908D+00 0.281D+00 0.190D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.96D-05 MaxDP=4.76D-03 DE=-8.62D-06 OVMax= 4.07D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.59D-06    CP:  1.19D+00  1.10D+00  1.11D+00  8.80D-01  8.50D-01
                    CP:  1.80D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2905.10924039868     Delta-E=       -0.000009312784 Rises=F Damp=F
 DIIS: error= 4.21D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10924039868     IErMin=10 ErrMin= 4.21D-05
 ErrMax= 4.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-07 BMatP= 1.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-03-0.917D-02 0.193D-01 0.676D-01 0.121D+00 0.253D-01
 Coeff-Com: -0.497D+00-0.598D+00 0.746D+00 0.112D+01
 Coeff:      0.404D-03-0.917D-02 0.193D-01 0.676D-01 0.121D+00 0.253D-01
 Coeff:     -0.497D+00-0.598D+00 0.746D+00 0.112D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.31D-06 MaxDP=1.11D-03 DE=-9.31D-06 OVMax= 2.41D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.07D-06    CP:  1.19D+00  1.10D+00  1.12D+00  8.73D-01  8.28D-01
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
 E= -2905.10924251534     Delta-E=       -0.000002116660 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10924251534     IErMin=11 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-08 BMatP= 4.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-03-0.177D-02-0.558D-04 0.456D-02 0.215D-01 0.773D-01
 Coeff-Com:  0.327D-01-0.198D+00-0.142D+00 0.294D+00 0.911D+00
 Coeff:      0.135D-03-0.177D-02-0.558D-04 0.456D-02 0.215D-01 0.773D-01
 Coeff:      0.327D-01-0.198D+00-0.142D+00 0.294D+00 0.911D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.33D-06 MaxDP=3.87D-04 DE=-2.12D-06 OVMax= 4.89D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.22D-06    CP:  1.19D+00  1.10D+00  1.12D+00  8.74D-01  8.31D-01
                    CP:  1.95D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.18D+00
 E= -2905.10924263224     Delta-E=       -0.000000116906 Rises=F Damp=F
 DIIS: error= 6.93D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10924263224     IErMin=12 ErrMin= 6.93D-06
 ErrMax= 6.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 6.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-04 0.929D-03-0.313D-02-0.996D-02-0.111D-01 0.178D-01
 Coeff-Com:  0.982D-01 0.306D-01-0.172D+00-0.943D-01 0.322D+00 0.821D+00
 Coeff:     -0.206D-04 0.929D-03-0.313D-02-0.996D-02-0.111D-01 0.178D-01
 Coeff:      0.982D-01 0.306D-01-0.172D+00-0.943D-01 0.322D+00 0.821D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.67D-07 MaxDP=2.18D-04 DE=-1.17D-07 OVMax= 1.63D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.61D-07    CP:  1.19D+00  1.10D+00  1.12D+00  8.74D-01  8.34D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.25D+00  1.21D+00
 E= -2905.10924265590     Delta-E=       -0.000000023656 Rises=F Damp=F
 DIIS: error= 6.91D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10924265590     IErMin=13 ErrMin= 6.91D-06
 ErrMax= 6.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 2.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.368D-04 0.646D-03-0.716D-03-0.392D-02-0.646D-02-0.157D-01
 Coeff-Com:  0.198D-01 0.502D-01-0.998D-02-0.915D-01-0.106D+00 0.220D+00
 Coeff-Com:  0.943D+00
 Coeff:     -0.368D-04 0.646D-03-0.716D-03-0.392D-02-0.646D-02-0.157D-01
 Coeff:      0.198D-01 0.502D-01-0.998D-02-0.915D-01-0.106D+00 0.220D+00
 Coeff:      0.943D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.75D-07 MaxDP=1.47D-04 DE=-2.37D-08 OVMax= 1.06D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.68D-07    CP:  1.19D+00  1.10D+00  1.12D+00  8.73D-01  8.37D-01
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.29D+00  1.36D+00  1.46D+00
 E= -2905.10924267187     Delta-E=       -0.000000015965 Rises=F Damp=F
 DIIS: error= 6.24D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10924267187     IErMin=14 ErrMin= 6.24D-06
 ErrMax= 6.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-09 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.760D-05-0.438D-03 0.164D-02 0.500D-02 0.494D-02-0.121D-01
 Coeff-Com: -0.520D-01-0.658D-02 0.909D-01 0.361D-01-0.184D+00-0.420D+00
 Coeff-Com:  0.152D+00 0.139D+01
 Coeff:      0.760D-05-0.438D-03 0.164D-02 0.500D-02 0.494D-02-0.121D-01
 Coeff:     -0.520D-01-0.658D-02 0.909D-01 0.361D-01-0.184D+00-0.420D+00
 Coeff:      0.152D+00 0.139D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.87D-07 MaxDP=1.56D-04 DE=-1.60D-08 OVMax= 1.49D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.34D-07    CP:  1.19D+00  1.10D+00  1.12D+00  8.73D-01  8.39D-01
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.31D+00  1.54D+00  1.94D+00  2.36D+00
 E= -2905.10924269199     Delta-E=       -0.000000020125 Rises=F Damp=F
 DIIS: error= 4.96D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10924269199     IErMin=15 ErrMin= 4.96D-06
 ErrMax= 4.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 7.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.402D-04-0.907D-03 0.169D-02 0.715D-02 0.907D-02 0.924D-02
 Coeff-Com: -0.531D-01-0.532D-01 0.662D-01 0.116D+00-0.232D-01-0.514D+00
 Coeff-Com: -0.875D+00 0.933D+00 0.138D+01
 Coeff:      0.402D-04-0.907D-03 0.169D-02 0.715D-02 0.907D-02 0.924D-02
 Coeff:     -0.531D-01-0.532D-01 0.662D-01 0.116D+00-0.232D-01-0.514D+00
 Coeff:     -0.875D+00 0.933D+00 0.138D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=1.94D-04 DE=-2.01D-08 OVMax= 2.31D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.54D-07    CP:  1.19D+00  1.10D+00  1.12D+00  8.71D-01  8.42D-01
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.32D+00  1.80D+00  2.72D+00  3.00D+00  2.14D+00
 E= -2905.10924271443     Delta-E=       -0.000000022437 Rises=F Damp=F
 DIIS: error= 2.93D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10924271443     IErMin=16 ErrMin= 2.93D-06
 ErrMax= 2.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 5.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.787D-06 0.149D-03-0.834D-03-0.202D-02-0.170D-02 0.981D-02
 Coeff-Com:  0.254D-01-0.577D-02-0.477D-01-0.124D-02 0.105D+00 0.175D+00
 Coeff-Com: -0.284D+00-0.801D+00 0.253D+00 0.158D+01
 Coeff:      0.787D-06 0.149D-03-0.834D-03-0.202D-02-0.170D-02 0.981D-02
 Coeff:      0.254D-01-0.577D-02-0.477D-01-0.124D-02 0.105D+00 0.175D+00
 Coeff:     -0.284D+00-0.801D+00 0.253D+00 0.158D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=2.30D-04 DE=-2.24D-08 OVMax= 2.38D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.51D-07    CP:  1.19D+00  1.10D+00  1.12D+00  8.70D-01  8.42D-01
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.34D+00  2.02D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00
 E= -2905.10924272538     Delta-E=       -0.000000010955 Rises=F Damp=F
 DIIS: error= 7.72D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10924272538     IErMin=17 ErrMin= 7.72D-07
 ErrMax= 7.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 1.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.931D-05 0.264D-03-0.684D-03-0.225D-02-0.313D-02 0.160D-02
 Coeff-Com:  0.179D-01 0.120D-01-0.286D-01-0.281D-01 0.349D-01 0.176D+00
 Coeff-Com:  0.163D+00-0.464D+00-0.287D+00 0.436D+00 0.971D+00
 Coeff:     -0.931D-05 0.264D-03-0.684D-03-0.225D-02-0.313D-02 0.160D-02
 Coeff:      0.179D-01 0.120D-01-0.286D-01-0.281D-01 0.349D-01 0.176D+00
 Coeff:      0.163D+00-0.464D+00-0.287D+00 0.436D+00 0.971D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.81D-07 MaxDP=9.59D-05 DE=-1.10D-08 OVMax= 6.41D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.32D-07    CP:  1.19D+00  1.10D+00  1.12D+00  8.69D-01  8.42D-01
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.33D+00  2.07D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.65D+00  1.34D+00
 E= -2905.10924272634     Delta-E=       -0.000000000956 Rises=F Damp=F
 DIIS: error= 2.71D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10924272634     IErMin=18 ErrMin= 2.71D-07
 ErrMax= 2.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 4.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-05 0.297D-04-0.484D-05-0.613D-04-0.631D-03-0.886D-03
 Coeff-Com: -0.196D-02 0.436D-02 0.302D-02-0.621D-02-0.138D-01 0.622D-02
 Coeff-Com:  0.118D+00 0.717D-01-0.135D+00-0.285D+00 0.190D+00 0.105D+01
 Coeff:     -0.219D-05 0.297D-04-0.484D-05-0.613D-04-0.631D-03-0.886D-03
 Coeff:     -0.196D-02 0.436D-02 0.302D-02-0.621D-02-0.138D-01 0.622D-02
 Coeff:      0.118D+00 0.717D-01-0.135D+00-0.285D+00 0.190D+00 0.105D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=4.48D-05 DE=-9.56D-10 OVMax= 1.85D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.68D-08    CP:  1.19D+00  1.10D+00  1.12D+00  8.69D-01  8.41D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.33D+00  2.08D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.74D+00  1.44D+00  1.33D+00
 E= -2905.10924272649     Delta-E=       -0.000000000152 Rises=F Damp=F
 DIIS: error= 1.87D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10924272649     IErMin=19 ErrMin= 1.87D-07
 ErrMax= 1.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-05-0.445D-04 0.125D-03 0.399D-03 0.522D-03-0.362D-03
 Coeff-Com: -0.339D-02-0.187D-02 0.555D-02 0.473D-02-0.869D-02-0.338D-01
 Coeff-Com: -0.202D-01 0.944D-01 0.389D-01-0.101D+00-0.173D+00 0.109D+00
 Coeff-Com:  0.109D+01
 Coeff:      0.139D-05-0.445D-04 0.125D-03 0.399D-03 0.522D-03-0.362D-03
 Coeff:     -0.339D-02-0.187D-02 0.555D-02 0.473D-02-0.869D-02-0.338D-01
 Coeff:     -0.202D-01 0.944D-01 0.389D-01-0.101D+00-0.173D+00 0.109D+00
 Coeff:      0.109D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.53D-08 MaxDP=1.41D-05 DE=-1.52D-10 OVMax= 5.56D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.25D-08    CP:  1.19D+00  1.10D+00  1.12D+00  8.69D-01  8.41D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.33D+00  2.09D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00  1.49D+00  1.43D+00  1.37D+00
 E= -2905.10924272645     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 1.45D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10924272649     IErMin=20 ErrMin= 1.45D-07
 ErrMax= 1.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-12 BMatP= 1.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.488D-06-0.105D-04 0.202D-04 0.669D-04 0.184D-03 0.272D-04
 Coeff-Com: -0.168D-03-0.894D-03 0.368D-03 0.165D-02 0.535D-03-0.671D-02
 Coeff-Com: -0.233D-01 0.407D-02 0.289D-01 0.333D-01-0.627D-01-0.165D+00
 Coeff-Com:  0.186D+00 0.100D+01
 Coeff:      0.488D-06-0.105D-04 0.202D-04 0.669D-04 0.184D-03 0.272D-04
 Coeff:     -0.168D-03-0.894D-03 0.368D-03 0.165D-02 0.535D-03-0.671D-02
 Coeff:     -0.233D-01 0.407D-02 0.289D-01 0.333D-01-0.627D-01-0.165D+00
 Coeff:      0.186D+00 0.100D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.40D-08 MaxDP=8.39D-06 DE= 4.55D-11 OVMax= 1.56D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10924272622     Delta-E=        0.000000000228 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10924272649     IErMin=20 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 6.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.819D-05-0.320D-04-0.991D-04-0.887D-04 0.138D-03 0.960D-03
 Coeff-Com:  0.290D-03-0.167D-02-0.980D-03 0.358D-02 0.970D-02 0.189D-03
 Coeff-Com: -0.320D-01-0.510D-02 0.422D-01 0.532D-01-0.717D-01-0.419D+00
 Coeff-Com:  0.189D+00 0.123D+01
 Coeff:      0.819D-05-0.320D-04-0.991D-04-0.887D-04 0.138D-03 0.960D-03
 Coeff:      0.290D-03-0.167D-02-0.980D-03 0.358D-02 0.970D-02 0.189D-03
 Coeff:     -0.320D-01-0.510D-02 0.422D-01 0.532D-01-0.717D-01-0.419D+00
 Coeff:      0.189D+00 0.123D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.22D-08 MaxDP=1.11D-05 DE= 2.28D-10 OVMax= 2.13D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.94D-08    CP:  1.00D+00
 E= -2905.10924272630     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10924272649     IErMin=20 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 4.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-06-0.480D-05-0.290D-04 0.531D-05-0.124D-03 0.204D-03
 Coeff-Com:  0.577D-04-0.399D-03 0.125D-03 0.213D-02 0.974D-02 0.344D-03
 Coeff-Com: -0.123D-01-0.194D-01 0.306D-01 0.886D-01-0.109D+00-0.572D+00
 Coeff-Com:  0.268D-01 0.155D+01
 Coeff:     -0.192D-06-0.480D-05-0.290D-04 0.531D-05-0.124D-03 0.204D-03
 Coeff:      0.577D-04-0.399D-03 0.125D-03 0.213D-02 0.974D-02 0.344D-03
 Coeff:     -0.123D-01-0.194D-01 0.306D-01 0.886D-01-0.109D+00-0.572D+00
 Coeff:      0.268D-01 0.155D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.25D-08 MaxDP=7.11D-06 DE=-7.82D-11 OVMax= 2.80D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  1.58D+00
 E= -2905.10924272642     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 7.51D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10924272649     IErMin=20 ErrMin= 7.51D-08
 ErrMax= 7.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 2.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.699D-05-0.134D-04 0.219D-04-0.106D-03-0.157D-04 0.195D-03
 Coeff-Com:  0.231D-03-0.108D-02-0.314D-02-0.166D-02 0.106D-01 0.312D-02
 Coeff-Com: -0.102D-01-0.304D-01 0.111D-01 0.243D+00-0.125D-01-0.694D+00
 Coeff-Com: -0.260D+00 0.175D+01
 Coeff:      0.699D-05-0.134D-04 0.219D-04-0.106D-03-0.157D-04 0.195D-03
 Coeff:      0.231D-03-0.108D-02-0.314D-02-0.166D-02 0.106D-01 0.312D-02
 Coeff:     -0.102D-01-0.304D-01 0.111D-01 0.243D+00-0.125D-01-0.694D+00
 Coeff:     -0.260D+00 0.175D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.87D-08 MaxDP=5.41D-06 DE=-1.20D-10 OVMax= 2.91D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.68D+00  2.10D+00
 E= -2905.10924272632     Delta-E=        0.000000000099 Rises=F Damp=F
 DIIS: error= 4.56D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2905.10924272649     IErMin=20 ErrMin= 4.56D-08
 ErrMax= 4.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-13 BMatP= 1.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.908D-05 0.116D-04 0.645D-04-0.106D-03-0.323D-04 0.266D-03
 Coeff-Com: -0.244D-03-0.172D-02-0.630D-02 0.667D-03 0.833D-02 0.129D-01
 Coeff-Com: -0.291D-01-0.602D-01 0.138D+00 0.337D+00-0.178D+00-0.984D+00
 Coeff-Com:  0.405D+00 0.136D+01
 Coeff:      0.908D-05 0.116D-04 0.645D-04-0.106D-03-0.323D-04 0.266D-03
 Coeff:     -0.244D-03-0.172D-02-0.630D-02 0.667D-03 0.833D-02 0.129D-01
 Coeff:     -0.291D-01-0.602D-01 0.138D+00 0.337D+00-0.178D+00-0.984D+00
 Coeff:      0.405D+00 0.136D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=1.99D-06 DE= 9.91D-11 OVMax= 2.26D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.61D-09    CP:  1.00D+00  1.71D+00  2.54D+00  1.63D+00
 E= -2905.10924272624     Delta-E=        0.000000000081 Rises=F Damp=F
 DIIS: error= 2.26D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2905.10924272649     IErMin=20 ErrMin= 2.26D-08
 ErrMax= 2.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 5.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-05 0.379D-04 0.105D-04-0.911D-04 0.117D-04 0.345D-03
 Coeff-Com:  0.118D-03-0.232D-02-0.325D-02 0.241D-02 0.805D-02 0.406D-02
 Coeff-Com: -0.175D-01-0.483D-01 0.109D+00 0.198D+00-0.270D+00-0.523D+00
 Coeff-Com:  0.479D+00 0.106D+01
 Coeff:     -0.203D-05 0.379D-04 0.105D-04-0.911D-04 0.117D-04 0.345D-03
 Coeff:      0.118D-03-0.232D-02-0.325D-02 0.241D-02 0.805D-02 0.406D-02
 Coeff:     -0.175D-01-0.483D-01 0.109D+00 0.198D+00-0.270D+00-0.523D+00
 Coeff:      0.479D+00 0.106D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.46D-09 MaxDP=2.45D-06 DE= 8.09D-11 OVMax= 1.34D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.98D-09    CP:  1.00D+00  1.85D+00  2.52D+00  1.75D+00  2.04D+00
 E= -2905.10924272636     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 9.92D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2905.10924272649     IErMin=20 ErrMin= 9.92D-09
 ErrMax= 9.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-14 BMatP= 2.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-04 0.668D-05-0.784D-04-0.874D-04 0.382D-03 0.121D-02
 Coeff-Com:  0.124D-02-0.336D-02-0.180D-02 0.219D-02 0.988D-02-0.176D-02
 Coeff-Com: -0.753D-01-0.280D-01 0.192D+00 0.189D+00-0.441D+00-0.229D+00
 Coeff-Com:  0.420D+00 0.965D+00
 Coeff:      0.348D-04 0.668D-05-0.784D-04-0.874D-04 0.382D-03 0.121D-02
 Coeff:      0.124D-02-0.336D-02-0.180D-02 0.219D-02 0.988D-02-0.176D-02
 Coeff:     -0.753D-01-0.280D-01 0.192D+00 0.189D+00-0.441D+00-0.229D+00
 Coeff:      0.420D+00 0.965D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.98D-09 MaxDP=1.46D-06 DE=-1.29D-10 OVMax= 5.59D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.26D-09    CP:  1.00D+00  1.86D+00  2.39D+00  1.80D+00  2.68D+00
                    CP:  1.40D+00
 E= -2905.10924272641     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 4.37D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2905.10924272649     IErMin=20 ErrMin= 4.37D-09
 ErrMax= 4.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 8.20D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.925D-05-0.145D-04-0.206D-04 0.455D-04 0.314D-03 0.642D-03
 Coeff-Com: -0.611D-03-0.828D-03-0.284D-03 0.238D-02 0.257D-02-0.102D-01
 Coeff-Com: -0.297D-01 0.476D-02 0.107D+00-0.339D-02-0.179D+00-0.755D-01
 Coeff-Com:  0.261D+00 0.920D+00
 Coeff:      0.925D-05-0.145D-04-0.206D-04 0.455D-04 0.314D-03 0.642D-03
 Coeff:     -0.611D-03-0.828D-03-0.284D-03 0.238D-02 0.257D-02-0.102D-01
 Coeff:     -0.297D-01 0.476D-02 0.107D+00-0.339D-02-0.179D+00-0.755D-01
 Coeff:      0.261D+00 0.920D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.40D-09 MaxDP=4.36D-07 DE=-4.55D-11 OVMax= 1.41D-07

 Error on total polarization charges =  0.01674
 SCF Done:  E(UBHandHLYP) =  -2905.10924273     A.U. after   27 cycles
            NFock= 27  Conv=0.14D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900713064850D+03 PE=-1.121767098128D+04 EE= 3.240138338141D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Sun Jul 25 23:56:17 2021, MaxMem=  4294967296 cpu:     14608.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11738222D+03


 **** Warning!!: The largest beta MO coefficient is  0.12024540D+03

 Leave Link  801 at Sun Jul 25 23:56:17 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Sun Jul 25 23:56:20 2021, MaxMem=  4294967296 cpu:        46.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Sun Jul 25 23:56:21 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 00:12:24 2021, MaxMem=  4294967296 cpu:     14408.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 2.68D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.52D+01 4.75D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.35D-01 1.72D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.89D-03 7.04D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.11D-05 7.96D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.50D-07 6.57D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.88D-09 5.37D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.52D-11 4.57D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.08D-13 4.33D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.03D-14 5.73D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.98D-16 1.29D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.46 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 01:42:37 2021, MaxMem=  4294967296 cpu:     81156.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Mon Jul 26 01:43:13 2021, MaxMem=  4294967296 cpu:       539.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 01:43:13 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 01:53:56 2021, MaxMem=  4294967296 cpu:      9635.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.15170320D+00-2.99548418D+00 1.06122385D+00
 Polarizability= 2.37920641D+02-2.83062893D+00 2.12089575D+02
                -2.51844226D+00-4.07795570D+00 1.99377499D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000010289   -0.000025137   -0.000122199
      2        6           0.000089768   -0.000068338   -0.000016079
      3        6          -0.000059099    0.000058473   -0.000017956
      4        1          -0.000018350    0.000003841    0.000030487
      5        1           0.000007744    0.000011982    0.000030799
      6        1          -0.000002678   -0.000011184    0.000010884
      7        6          -0.000008551   -0.000029124    0.000059770
      8        1           0.000034887   -0.000080670   -0.000182325
      9        1           0.000015835   -0.000006253    0.000001564
     10        1           0.000003000    0.000006339   -0.000001724
     11        6          -0.000190112    0.000101848   -0.000160325
     12        8           0.000326074    0.000002359    0.000286778
     13        7           0.000406548   -0.000223119    0.000179781
     14        1           0.000148576    0.000151130   -0.000169142
     15        1          -0.000096213    0.000018768    0.000142658
     16       29           0.000794982   -0.000960242   -0.000450462
     17        1          -0.000006404   -0.000000504   -0.000007657
     18        1          -0.000034071   -0.000008697    0.000124391
     19        1           0.000274416    0.000233505   -0.000023570
     20        6          -0.000181166   -0.000088787   -0.000061912
     21        6          -0.000437105   -0.000128436   -0.000287511
     22        1           0.000266167   -0.000413920    0.000058211
     23        6           0.000897086    0.000137580   -0.000395869
     24        1           0.000113029   -0.000010130   -0.000253972
     25        8           0.000413978   -0.000185852    0.000188955
     26        6          -0.000354388   -0.000330246   -0.000060328
     27        1          -0.000043028   -0.000020840   -0.000001639
     28        7          -0.001005278   -0.000161307    0.000037902
     29        6          -0.001305980    0.000484981    0.000825138
     30        8          -0.000533990    0.001269829   -0.000397639
     31        1          -0.000019183    0.000074976   -0.000138762
     32        1           0.000062597   -0.000057967   -0.000020227
     33       17          -0.000036107   -0.000133946   -0.000058478
     34        1          -0.000147255   -0.000100906    0.000140181
     35        1          -0.000008237    0.000048548    0.000176099
     36        8           0.000059971   -0.000084379    0.000175566
     37        1           0.000051947    0.000008088    0.000036697
     38        1           0.000781860   -0.000054299   -0.000221856
     39        1          -0.000116694   -0.000019384    0.000355979
     40        1          -0.000134286    0.000591418    0.000187794
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001305980 RMS     0.000313972
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 01:53:57 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005054662 RMS     0.000761048
 Search for a local minimum.
 Step number  13 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .76105D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  1  1  0 -1  0  1  1  1  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.81358.
 Iteration  1 RMS(Cart)=  0.18126568 RMS(Int)=  0.00522727
 Iteration  2 RMS(Cart)=  0.01252271 RMS(Int)=  0.00002438
 Iteration  3 RMS(Cart)=  0.00005007 RMS(Int)=  0.00001551
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001551
 ITry= 1 IFail=0 DXMaxC= 8.87D-01 DCOld= 1.00D+10 DXMaxT= 8.33D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91612   0.00017  -0.00010   0.00000  -0.00010   2.91602
    R2        2.86237  -0.00015   0.00060   0.00000   0.00060   2.86297
    R3        2.78689  -0.00047  -0.00092   0.00000  -0.00092   2.78597
    R4        2.05333   0.00012   0.00004   0.00000   0.00004   2.05337
    R5        2.88134   0.00007  -0.00005   0.00000  -0.00005   2.88129
    R6        2.88300   0.00014   0.00000   0.00000   0.00000   2.88299
    R7        2.05542   0.00020   0.00031   0.00000   0.00031   2.05574
    R8        2.05253   0.00003  -0.00001   0.00000  -0.00001   2.05252
    R9        2.05110  -0.00001   0.00002   0.00000   0.00002   2.05112
   R10        2.04685  -0.00002   0.00004   0.00000   0.00004   2.04689
   R11        2.05370   0.00001   0.00005   0.00000   0.00005   2.05375
   R12        2.05263  -0.00001  -0.00005   0.00000  -0.00005   2.05258
   R13        2.04992  -0.00001  -0.00002   0.00000  -0.00002   2.04990
   R14        2.28109   0.00031  -0.00002   0.00000  -0.00002   2.28107
   R15        2.47037  -0.00025   0.00022   0.00000   0.00022   2.47059
   R16        1.90567  -0.00018  -0.00018   0.00000  -0.00018   1.90550
   R17        1.90946  -0.00005  -0.00012   0.00000  -0.00012   1.90934
   R18        3.82520  -0.00041  -0.00048   0.00000  -0.00047   3.82472
   R19        3.84690  -0.00091  -0.00259   0.00000  -0.00259   3.84431
   R20        4.31723  -0.00013   0.00339   0.00000   0.00339   4.32063
   R21        2.05077   0.00000   0.00018   0.00000   0.00018   2.05094
   R22        2.05146   0.00007   0.00044   0.00000   0.00044   2.05190
   R23        2.05316   0.00006   0.00003   0.00000   0.00003   2.05319
   R24        2.87912   0.00008   0.00054   0.00000   0.00054   2.87965
   R25        2.04998  -0.00002  -0.00002   0.00000  -0.00002   2.04996
   R26        2.88570  -0.00028  -0.00249   0.00000  -0.00249   2.88321
   R27        2.90796   0.00125  -0.00160   0.00000  -0.00160   2.90637
   R28        2.05552  -0.00050  -0.00051   0.00000  -0.00051   2.05501
   R29        2.05299  -0.00006  -0.00034   0.00000  -0.00034   2.05266
   R30        2.04923   0.00006   0.00022   0.00000   0.00022   2.04945
   R31        2.45241   0.00029  -0.00045   0.00000  -0.00045   2.45196
   R32        1.81622  -0.00007   0.00006   0.00000   0.00006   1.81628
   R33        2.78291  -0.00065  -0.00005   0.00000  -0.00005   2.78286
   R34        2.85154  -0.00058   0.00051   0.00000   0.00051   2.85205
   R35        2.05153   0.00033   0.00231   0.00000   0.00231   2.05384
   R36        1.90317   0.00017   0.00049   0.00000   0.00049   1.90366
   R37        1.90667   0.00014   0.00112   0.00000   0.00112   1.90779
   R38        2.29669   0.00042  -0.00001   0.00000  -0.00001   2.29668
   R39        1.81498   0.00000  -0.00008   0.00000  -0.00008   1.81490
    A1        2.02035   0.00045   0.00179   0.00000   0.00179   2.02215
    A2        1.96172   0.00022  -0.00087   0.00000  -0.00087   1.96085
    A3        1.89514  -0.00014   0.00018   0.00000   0.00018   1.89532
    A4        1.88064  -0.00063   0.00031   0.00000   0.00031   1.88094
    A5        1.82980   0.00006  -0.00105   0.00000  -0.00105   1.82875
    A6        1.86592   0.00000  -0.00055   0.00000  -0.00055   1.86537
    A7        1.97248  -0.00008   0.00008   0.00000   0.00008   1.97256
    A8        1.96886   0.00009  -0.00007   0.00000  -0.00007   1.96879
    A9        1.81248   0.00003   0.00004   0.00000   0.00004   1.81253
   A10        1.94827  -0.00001   0.00040   0.00000   0.00040   1.94867
   A11        1.86634  -0.00004  -0.00010   0.00000  -0.00010   1.86624
   A12        1.88507   0.00001  -0.00041   0.00000  -0.00041   1.88466
   A13        1.94121  -0.00001  -0.00024   0.00000  -0.00024   1.94096
   A14        1.90799  -0.00001   0.00019   0.00000   0.00019   1.90818
   A15        1.95281   0.00001  -0.00001   0.00000  -0.00001   1.95279
   A16        1.88241  -0.00001  -0.00022   0.00000  -0.00022   1.88219
   A17        1.89116   0.00001   0.00010   0.00000   0.00010   1.89126
   A18        1.88614   0.00001   0.00019   0.00000   0.00019   1.88633
   A19        1.96719   0.00026  -0.00012   0.00000  -0.00012   1.96707
   A20        1.94287  -0.00005  -0.00017   0.00000  -0.00017   1.94270
   A21        1.91555  -0.00005   0.00014   0.00000   0.00014   1.91569
   A22        1.88705  -0.00012  -0.00022   0.00000  -0.00022   1.88683
   A23        1.86878  -0.00007   0.00026   0.00000   0.00026   1.86904
   A24        1.87884   0.00001   0.00013   0.00000   0.00013   1.87897
   A25        2.14650  -0.00044   0.00076   0.00000   0.00076   2.14726
   A26        1.99331   0.00022  -0.00066   0.00000  -0.00066   1.99265
   A27        2.14265   0.00022  -0.00013   0.00000  -0.00013   2.14252
   A28        1.90232  -0.00003  -0.00041   0.00000  -0.00046   1.90186
   A29        1.92181   0.00003   0.00090   0.00000   0.00093   1.92274
   A30        1.98783  -0.00035   0.00131   0.00000   0.00129   1.98913
   A31        1.85315   0.00010   0.00187   0.00000   0.00188   1.85503
   A32        1.92862   0.00011  -0.00591   0.00000  -0.00590   1.92272
   A33        1.86521   0.00018   0.00234   0.00000   0.00235   1.86756
   A34        1.66966  -0.00012  -0.00819   0.00000  -0.00820   1.66146
   A35        1.67346   0.00010  -0.00425   0.00000  -0.00425   1.66921
   A36        1.88764  -0.00017   0.00047   0.00000   0.00047   1.88811
   A37        1.94354  -0.00018   0.00045   0.00000   0.00045   1.94399
   A38        1.88618   0.00010  -0.00041   0.00000  -0.00041   1.88577
   A39        1.95391   0.00055  -0.00058   0.00000  -0.00058   1.95333
   A40        1.87442  -0.00017  -0.00008   0.00000  -0.00008   1.87434
   A41        1.91558  -0.00014   0.00013   0.00000   0.00013   1.91571
   A42        1.88547   0.00039  -0.00094   0.00000  -0.00094   1.88454
   A43        1.88797  -0.00050  -0.00068   0.00000  -0.00068   1.88729
   A44        1.84249  -0.00041  -0.00215   0.00000  -0.00214   1.84035
   A45        1.95367  -0.00059  -0.00339   0.00000  -0.00339   1.95028
   A46        1.93427  -0.00084  -0.00335   0.00000  -0.00335   1.93091
   A47        1.95461   0.00192   0.01023   0.00000   0.01023   1.96484
   A48        1.96393   0.00002  -0.00286   0.00000  -0.00286   1.96107
   A49        1.95710   0.00025   0.00160   0.00000   0.00160   1.95870
   A50        1.91294  -0.00012  -0.00071   0.00000  -0.00071   1.91223
   A51        1.88342  -0.00006   0.00265   0.00000   0.00265   1.88607
   A52        1.86470   0.00004  -0.00026   0.00000  -0.00026   1.86444
   A53        1.87748  -0.00014  -0.00039   0.00000  -0.00039   1.87709
   A54        1.93355  -0.00007  -0.00003   0.00000  -0.00003   1.93352
   A55        1.99253   0.00364   0.01234   0.00000   0.01236   2.00488
   A56        1.95694   0.00152   0.01821   0.00000   0.01822   1.97516
   A57        1.89844  -0.00204  -0.00921   0.00000  -0.00924   1.88921
   A58        1.88250  -0.00465  -0.00541   0.00000  -0.00535   1.87715
   A59        1.89071   0.00010  -0.00912   0.00000  -0.00911   1.88160
   A60        1.83520   0.00124  -0.00983   0.00000  -0.00984   1.82536
   A61        1.99870  -0.00505  -0.01296   0.00000  -0.01295   1.98575
   A62        1.90772   0.00105  -0.00395   0.00000  -0.00393   1.90379
   A63        1.83181   0.00176   0.01482   0.00000   0.01483   1.84664
   A64        1.93636   0.00209  -0.00186   0.00000  -0.00182   1.93454
   A65        1.92939   0.00146   0.00329   0.00000   0.00322   1.93260
   A66        1.85158  -0.00108   0.00239   0.00000   0.00241   1.85400
   A67        2.00060   0.00062   0.00375   0.00000   0.00375   2.00436
   A68        2.14063   0.00116   0.00093   0.00000   0.00094   2.14157
   A69        2.14175  -0.00177  -0.00496   0.00000  -0.00495   2.13680
   A70        1.91980  -0.00011  -0.00064   0.00000  -0.00064   1.91915
   A71        3.34312  -0.00002  -0.01244   0.00000  -0.01245   3.33067
   A72        3.22608  -0.00181  -0.05108   0.00000  -0.05104   3.17504
    D1       -1.35821  -0.00027  -0.00238   0.00000  -0.00238  -1.36060
    D2        0.87249  -0.00027  -0.00183   0.00000  -0.00183   0.87066
    D3        2.90898  -0.00020  -0.00233   0.00000  -0.00233   2.90665
    D4        2.75371   0.00004  -0.00354   0.00000  -0.00354   2.75017
    D5       -1.29878   0.00003  -0.00299   0.00000  -0.00299  -1.30176
    D6        0.73772   0.00010  -0.00349   0.00000  -0.00349   0.73423
    D7        0.69310  -0.00001  -0.00246   0.00000  -0.00246   0.69064
    D8        2.92380  -0.00001  -0.00190   0.00000  -0.00190   2.92190
    D9       -1.32289   0.00006  -0.00240   0.00000  -0.00240  -1.32529
   D10       -2.37428  -0.00005  -0.00317   0.00000  -0.00317  -2.37745
   D11        0.80717  -0.00001  -0.00248   0.00000  -0.00248   0.80469
   D12       -0.16159   0.00007  -0.00272   0.00000  -0.00272  -0.16431
   D13        3.01985   0.00011  -0.00203   0.00000  -0.00203   3.01783
   D14        1.82155  -0.00017  -0.00370   0.00000  -0.00370   1.81785
   D15       -1.28019  -0.00013  -0.00301   0.00000  -0.00301  -1.28320
   D16       -1.36613  -0.00006  -0.01095   0.00000  -0.01097  -1.37709
   D17        0.66010   0.00006  -0.00843   0.00000  -0.00844   0.65166
   D18        2.75474   0.00007  -0.00386   0.00000  -0.00384   2.75089
   D19        2.67053  -0.00033  -0.01290   0.00000  -0.01291   2.65761
   D20       -1.58644  -0.00021  -0.01038   0.00000  -0.01038  -1.59682
   D21        0.50821  -0.00020  -0.00581   0.00000  -0.00579   0.50242
   D22        0.71167  -0.00010  -0.01158   0.00000  -0.01159   0.70007
   D23        2.73789   0.00001  -0.00906   0.00000  -0.00906   2.72883
   D24       -1.45065   0.00002  -0.00449   0.00000  -0.00447  -1.45512
   D25       -0.90540   0.00001  -0.00088   0.00000  -0.00088  -0.90628
   D26       -2.98218   0.00004  -0.00058   0.00000  -0.00058  -2.98276
   D27        1.21235   0.00003  -0.00093   0.00000  -0.00093   1.21141
   D28        3.13637  -0.00003  -0.00119   0.00000  -0.00119   3.13518
   D29        1.05959   0.00000  -0.00089   0.00000  -0.00089   1.05870
   D30       -1.02907  -0.00002  -0.00124   0.00000  -0.00124  -1.03032
   D31        1.07818  -0.00001  -0.00085   0.00000  -0.00085   1.07733
   D32       -0.99860   0.00002  -0.00055   0.00000  -0.00055  -0.99915
   D33       -3.08727   0.00000  -0.00090   0.00000  -0.00090  -3.08817
   D34        0.92344   0.00001  -0.00280   0.00000  -0.00280   0.92064
   D35       -1.20037   0.00002  -0.00230   0.00000  -0.00230  -1.20267
   D36        3.00458   0.00006  -0.00246   0.00000  -0.00246   3.00212
   D37       -3.11640  -0.00003  -0.00242   0.00000  -0.00242  -3.11882
   D38        1.04297  -0.00002  -0.00192   0.00000  -0.00192   1.04105
   D39       -1.03527   0.00002  -0.00207   0.00000  -0.00207  -1.03734
   D40       -1.06948  -0.00008  -0.00257   0.00000  -0.00257  -1.07205
   D41        3.08989  -0.00007  -0.00207   0.00000  -0.00207   3.08782
   D42        1.01165  -0.00003  -0.00222   0.00000  -0.00222   1.00943
   D43        3.09647  -0.00004  -0.00182   0.00000  -0.00182   3.09464
   D44       -0.00538   0.00002  -0.00116   0.00000  -0.00116  -0.00653
   D45        1.37234  -0.00001  -0.00905   0.00000  -0.00905   1.36329
   D46       -0.77570   0.00020  -0.00492   0.00000  -0.00486  -0.78056
   D47       -2.78459  -0.00007  -0.00540   0.00000  -0.00538  -2.78997
   D48       -2.19063  -0.00081  -0.08407   0.00000  -0.08409  -2.27472
   D49        1.87553   0.00056  -0.05324   0.00000  -0.05320   1.82233
   D50       -0.13175  -0.00013  -0.06857   0.00000  -0.06850  -0.20025
   D51        1.88074  -0.00080  -0.08190   0.00000  -0.08199   1.79875
   D52       -0.33628   0.00057  -0.05107   0.00000  -0.05111  -0.38738
   D53       -2.34357  -0.00012  -0.06639   0.00000  -0.06640  -2.40997
   D54       -0.12954  -0.00058  -0.07056   0.00000  -0.07062  -0.20017
   D55       -2.34657   0.00078  -0.03973   0.00000  -0.03974  -2.38630
   D56        1.92933   0.00009  -0.05506   0.00000  -0.05503   1.87430
   D57        2.63959   0.00011  -0.06259   0.00000  -0.06255   2.57704
   D58        0.45488   0.00028  -0.04757   0.00000  -0.04754   0.40734
   D59       -1.52468   0.00018  -0.05596   0.00000  -0.05597  -1.58065
   D60       -1.03552   0.00003  -0.00594   0.00000  -0.00594  -1.04146
   D61       -3.11232   0.00074  -0.00250   0.00000  -0.00250  -3.11482
   D62        0.97507  -0.00070  -0.01083   0.00000  -0.01083   0.96424
   D63        3.13203  -0.00001  -0.00645   0.00000  -0.00645   3.12558
   D64        1.05523   0.00070  -0.00301   0.00000  -0.00301   1.05221
   D65       -1.14057  -0.00073  -0.01134   0.00000  -0.01134  -1.15191
   D66        1.05231  -0.00006  -0.00607   0.00000  -0.00607   1.04623
   D67       -1.02449   0.00066  -0.00263   0.00000  -0.00263  -1.02713
   D68        3.06290  -0.00078  -0.01096   0.00000  -0.01096   3.05193
   D69       -3.11200   0.00016   0.00217   0.00000   0.00217  -3.10983
   D70        1.04399   0.00004  -0.00038   0.00000  -0.00038   1.04361
   D71       -1.03985   0.00015  -0.00043   0.00000  -0.00043  -1.04028
   D72       -1.03667  -0.00003  -0.00143   0.00000  -0.00143  -1.03811
   D73        3.11931  -0.00014  -0.00398   0.00000  -0.00398   3.11534
   D74        1.03547  -0.00004  -0.00403   0.00000  -0.00403   1.03144
   D75        1.14793  -0.00011  -0.00058   0.00000  -0.00058   1.14735
   D76       -0.97926  -0.00023  -0.00313   0.00000  -0.00313  -0.98239
   D77       -3.06311  -0.00012  -0.00318   0.00000  -0.00318  -3.06629
   D78       -3.12253   0.00090  -0.00680   0.00000  -0.00678  -3.12931
   D79       -0.97505  -0.00130   0.01090   0.00000   0.01087  -0.96418
   D80        1.04704  -0.00017   0.00348   0.00000   0.00348   1.05053
   D81        1.12341   0.00110  -0.00281   0.00000  -0.00279   1.12062
   D82       -3.01230  -0.00111   0.01488   0.00000   0.01486  -2.99744
   D83       -0.99020   0.00002   0.00747   0.00000   0.00747  -0.98273
   D84       -1.07186   0.00107  -0.00352   0.00000  -0.00350  -1.07536
   D85        1.07562  -0.00114   0.01417   0.00000   0.01415   1.08977
   D86        3.09772  -0.00001   0.00676   0.00000   0.00676   3.10447
   D87        3.11037   0.00020  -0.01195   0.00000  -0.01195   3.09842
   D88       -0.01029   0.00002  -0.00088   0.00000  -0.00088  -0.01118
   D89        2.28204   0.00088   0.15637   0.00000   0.15636   2.43840
   D90       -1.83158   0.00007   0.13983   0.00000   0.13983  -1.69174
   D91        0.21759   0.00095   0.14369   0.00000   0.14370   0.36129
   D92        0.09467  -0.00009   0.12761   0.00000   0.12759   0.22227
   D93        2.26425  -0.00089   0.11107   0.00000   0.11107   2.37531
   D94       -1.96977  -0.00002   0.11494   0.00000   0.11494  -1.85483
   D95       -1.88326   0.00075   0.14600   0.00000   0.14599  -1.73726
   D96        0.28631  -0.00006   0.12946   0.00000   0.12947   0.41578
   D97        2.33548   0.00082   0.13332   0.00000   0.13334   2.46882
   D98        0.89405  -0.00095  -0.09049   0.00000  -0.09049   0.80356
   D99       -2.26848  -0.00073  -0.10144   0.00000  -0.10144  -2.36992
   D100       3.10241   0.00134  -0.06545   0.00000  -0.06544   3.03697
   D101      -0.06012   0.00156  -0.07640   0.00000  -0.07639  -0.13651
   D102      -1.16600  -0.00005  -0.08285   0.00000  -0.08285  -1.24885
   D103       1.95465   0.00017  -0.09380   0.00000  -0.09380   1.86085
         Item               Value     Threshold  Converged?
 Maximum Force            0.005055     0.000450     NO 
 RMS     Force            0.000761     0.000300     NO 
 Maximum Displacement     0.886891     0.001800     NO 
 RMS     Displacement     0.181488     0.001200     NO 
 Predicted change in Energy=-7.329434D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 01:54:02 2021, MaxMem=  4294967296 cpu:        80.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.807313    0.149256    0.457790
      2          6           0       -3.996252   -0.826929    0.336873
      3          6           0       -5.281718   -0.147005   -0.121413
      4          1           0       -5.508872    0.719091    0.493400
      5          1           0       -6.108619   -0.844389   -0.032004
      6          1           0       -5.222730    0.173784   -1.154307
      7          6           0       -3.672322   -2.050654   -0.514634
      8          1           0       -2.770584   -2.562019   -0.188280
      9          1           0       -3.548892   -1.782679   -1.559976
     10          1           0       -4.484999   -2.766445   -0.452204
     11          6           0       -2.139533    0.541797   -0.844231
     12          8           0       -0.941161    0.592013   -0.980042
     13          7           0       -1.760652   -0.352018    1.367023
     14          1           0       -2.048993   -0.190191    2.319615
     15          1           0       -1.662251   -1.352592    1.266867
     16         29           0        0.065942    0.457628    1.043876
     17          1           0        4.458973   -1.065142   -0.641316
     18          1           0        5.325220    1.060499    0.279933
     19          1           0        4.265585    1.973118   -0.787766
     20          6           0        4.798307    1.033645   -0.669090
     21          6           0        3.861696   -0.165600   -0.750805
     22          1           0        2.547838    0.655371   -2.291148
     23          6           0        3.144924   -0.232320   -2.096034
     24          1           0        2.494752   -1.099087   -2.172610
     25          8           0        2.739656   -2.536360    0.374999
     26          6           0        2.886850   -0.173947    0.438731
     27          1           0        5.536580    0.977136   -1.461891
     28          7           0        1.954562    0.965117    0.483484
     29          6           0        2.066079   -1.437558    0.524953
     30          8           0        0.872216   -1.425026    0.752147
     31          1           0        2.169139   -3.302910    0.478388
     32          1           0        3.876102   -0.300469   -2.894110
     33         17           0       -0.392695    2.432026    2.101670
     34          1           0       -4.162317   -1.162816    1.358156
     35          1           0       -3.168134    1.084447    0.877216
     36          8           0       -2.973686    0.868452   -1.796455
     37          1           0       -2.487793    1.145708   -2.577102
     38          1           0        3.469449   -0.162872    1.356169
     39          1           0        2.298081    1.685481    1.098195
     40          1           0        1.866044    1.390467   -0.427806
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543093   0.000000
     3  C    2.558501   1.524711   0.000000
     4  H    2.761232   2.168570   1.086147   0.000000
     5  H    3.482220   2.144404   1.085405   1.755054   0.000000
     6  H    2.904083   2.174694   1.083169   1.759026   1.755289
     7  C    2.556062   1.525614   2.523620   3.472828   2.761078
     8  H    2.787431   2.188284   3.484617   4.327654   3.757280
     9  H    2.890275   2.170628   2.783448   3.783745   3.125267
    10  H    3.484830   2.150173   2.757835   3.753857   2.550884
    11  C    1.515017   2.591491   3.297005   3.629481   4.281924
    12  O    2.397065   3.616801   4.485960   4.801163   5.446527
    13  N    1.474273   2.506922   3.828235   3.994953   4.593966
    14  H    2.038790   2.851055   4.051048   4.016542   4.736945
    15  H    2.054585   2.566860   4.059717   4.436959   4.659992
    16  Cu   2.948590   4.318722   5.506446   5.608024   6.401404
    17  H    7.448604   8.514953   9.797670  10.189652  10.587445
    18  H    8.185358   9.510808  10.682991  10.841572  11.595628
    19  H    7.409708   8.795626   9.802548   9.937504  10.776532
    20  C    7.739345   9.045329  10.163700  10.377296  11.085754
    21  C    6.784947   7.960386   9.165070   9.494117  10.019212
    22  H    6.040733   7.206166   8.164160   8.524573   9.071233
    23  C    6.488200   7.567628   8.655328   9.082871   9.500680
    24  H    6.048905   6.964532   8.098602   8.629680   8.869333
    25  O    6.163461   6.949537   8.384383   8.868494   9.017782
    26  C    5.703360   6.914756   8.187795   8.443261   9.032694
    27  H    8.601809   9.867375  10.958839  11.220150  11.873214
    28  N    4.831329   6.216519   7.346187   7.467494   8.279790
    29  C    5.125665   6.095909   7.488220   7.876041   8.215093
    30  O    4.012972   4.922617   6.345656   6.736652   7.048695
    31  H    6.056645   6.645492   8.113863   8.667674   8.650209
    32  H    7.490362   8.525865   9.569591  10.029579  10.401065
    33  Cl   3.707257   5.169227   5.957855   5.629915   6.925261
    34  H    2.090031   1.087849   2.115196   2.470341   2.412889
    35  H    1.086597   2.152001   2.642153   2.399969   3.632291
    36  O    2.372033   2.910506   3.027198   3.419490   3.984334
    37  H    3.210230   3.828577   3.937961   4.328615   4.852669
    38  H    6.348405   7.564167   8.875045   9.062697   9.702107
    39  H    5.369837   6.819857   7.892959   7.889753   8.851565
    40  H    4.915806   6.314119   7.317664   7.462490   8.291351
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785871   0.000000
     8  H    3.798796   1.086799   0.000000
     9  H    2.606541   1.086179   1.759170   0.000000
    10  H    3.111615   1.084758   1.746615   1.752498   0.000000
    11  C    3.120526   3.029667   3.234528   2.811009   4.074232
    12  O    4.305476   3.828778   3.731166   3.574318   4.910871
    13  N    4.315039   3.174977   2.884968   3.716438   4.069535
    14  H    4.719451   3.758920   3.526443   4.453867   4.500466
    15  H    4.568251   2.775143   2.192846   3.425701   3.594732
    16  Cu   5.734338   4.763932   4.322310   4.986586   5.774424
    17  H    9.774123   8.191779   7.396782   8.092261   9.106308
    18  H   10.681880   9.553344   8.881662   9.498357  10.555659
    19  H    9.664372   8.903691   8.392529   8.704503   9.957349
    20  C   10.069558   9.016003   8.393336   8.854439  10.033320
    21  C    9.099714   7.769854   7.074348   7.628008   8.747622
    22  H    7.868041   7.012059   6.561956   6.606725   8.034385
    23  C    8.430268   7.230630   6.637791   6.891890   8.206077
    24  H    7.887755   6.456560   5.813906   6.112957   7.379486
    25  O    8.548874   6.491596   5.539015   6.622537   7.275497
    26  C    8.271879   6.888663   6.172730   6.928320   7.865048
    27  H   10.793644   9.740056   9.119029   9.495894  10.745507
    28  N    7.404194   6.461651   5.934557   6.481829   7.501201
    29  C    7.651345   5.863947   5.016616   5.999495   6.755547
    30  O    6.583247   4.759094   3.930287   5.002002   5.652400
    31  H    8.330236   6.056146   5.039269   6.257947   6.740279
    32  H    9.275806   8.105785   7.524265   7.688133   9.052732
    33  Cl   6.247422   6.139659   5.986544   6.413498   7.091779
    34  H    3.037012   2.129716   2.507220   3.045654   2.439909
    35  H    3.029481   3.467032   3.819692   3.782234   4.281456
    36  O    2.439901   3.263792   3.794154   2.723101   4.159754
    37  H    3.232470   3.984171   4.419693   3.276573   4.879444
    38  H    9.053718   7.620270   6.861432   7.770765   8.562830
    39  H    7.995098   7.225347   6.737035   7.299390   8.260361
    40  H    7.229028   6.520917   6.097364   6.377476   7.590538
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207089   0.000000
    13  N    2.414975   2.659225   0.000000
    14  H    3.248681   3.567474   1.008345   0.000000
    15  H    2.876325   3.057787   1.010377   1.615247   0.000000
    16  Cu   2.904506   2.264632   2.023956   2.553455   2.512623
    17  H    6.794388   5.658829   6.574626   7.203213   6.418191
    18  H    7.566726   6.408943   7.306610   7.752648   7.458003
    19  H    6.563338   5.390234   6.809178   7.362719   7.100782
    20  C    6.957458   5.764826   7.006123   7.570710   7.154081
    21  C    6.043500   4.867644   6.010885   6.660655   5.999495
    22  H    4.906925   3.727750   5.741092   6.565437   5.866535
    23  C    5.485595   4.315212   6.005978   6.817368   5.972692
    24  H    5.092513   4.010927   5.585300   6.453820   5.401383
    25  O    5.896445   5.017097   5.099827   5.676020   4.644731
    26  C    5.236679   4.153707   4.742648   5.282096   4.771723
    27  H    7.713218   6.507044   7.938451   8.555897   8.043440
    28  N    4.324771   3.265934   4.039591   4.553522   4.366554
    29  C    4.845585   3.927806   4.065876   4.659459   3.802382
    30  O    3.935410   3.218270   2.908851   3.537689   2.587221
    31  H    5.924167   5.193401   4.994066   5.556238   4.370926
    32  H    6.410872   5.259867   7.066322   7.893152   7.006715
    33  Cl   3.911872   3.630897   3.187775   3.109154   4.078234
    34  H    3.442073   4.349993   2.534850   2.517248   2.508919
    35  H    2.077468   2.941312   2.069867   2.226587   2.891136
    36  O    1.307381   2.207738   3.601193   4.349461   4.004602
    37  H    1.867842   2.291124   4.281126   5.094606   4.658232
    38  H    6.066218   5.047892   5.233531   5.601980   5.268563
    39  H    4.977294   4.000929   4.549394   4.889485   4.994253
    40  H    4.115617   2.970335   4.405745   5.037293   4.779661
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.945444   0.000000
    18  H    5.348558   2.473345   0.000000
    19  H    4.825829   3.047929   1.759455   0.000000
    20  C    5.065701   2.126223   1.085819   1.086502   0.000000
    21  C    4.244648   1.085313   2.169710   2.176834   1.523845
    22  H    4.161886   3.055249   3.806368   2.635767   2.799781
    23  C    4.451426   2.129912   3.474233   2.798464   2.524383
    24  H    4.320678   2.490819   4.323232   3.806848   3.480731
    25  O    4.069411   2.480610   4.430753   4.900599   4.251246
    26  C    2.953406   2.105303   2.737649   2.831094   2.517779
    27  H    6.039589   2.450608   1.756581   1.749815   1.084793
    28  N    2.034322   3.414558   3.378146   2.823646   3.069204
    29  C    2.803847   2.687902   4.113675   4.265415   3.872680
    30  O    2.068713   3.864722   5.121530   5.043181   4.845530
    31  H    4.345672   3.391855   5.388837   5.816761   5.199513
    32  H    5.531705   2.449397   3.745228   3.123713   2.753369
    33  Cl   2.286378   6.579730   6.155841   5.500820   6.048065
    34  H    4.539029   8.850653   9.804033   9.244923   9.446002
    35  H    3.298474   8.068423   8.514364   7.669556   8.115284
    36  O    4.180382   7.766438   8.556876   7.392212   7.855070
    37  H    4.484027   7.542724   8.319440   7.035229   7.532618
    38  H    3.473673   2.404828   2.469576   3.129336   2.701701
    39  H    2.548140   3.906568   3.197456   2.740558   3.130386
    40  H    2.505275   3.577553   3.546220   2.495366   2.963732
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184690   0.000000
    23  C    1.525732   1.087463   0.000000
    24  H    2.182078   1.759260   1.086220   0.000000
    25  O    2.854279   4.163205   3.402770   2.935309   0.000000
    26  C    1.537982   2.873141   2.548538   2.797986   2.367852
    27  H    2.148657   3.118297   2.754077   3.750805   4.851968
    28  N    2.537548   2.854208   3.082975   3.406990   3.590053
    29  C    2.543556   3.541591   3.079948   2.752303   1.297520
    30  O    3.575193   4.049371   3.834043   3.360515   2.205591
    31  H    3.770726   4.845795   4.124116   3.462751   0.961134
    32  H    2.147593   1.743984   1.084523   1.751137   4.120411
    33  Cl   5.743180   5.576745   6.101984   6.251047   6.121918
    34  H    8.356251   7.851713   8.135909   7.535710   7.105663
    35  H    7.323359   6.549426   7.101324   6.792462   6.947262
    36  O    6.991788   5.547734   6.224053   5.823789   6.996444
    37  H    6.735793   5.067522   5.818753   5.479824   7.042638
    38  H    2.143176   3.849910   3.468119   3.778732   2.669970
    39  H    3.047981   3.551218   3.820759   4.300077   4.306035
    40  H    2.551137   2.115952   2.655553   3.104432   4.102154
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458096   0.000000
    28  N    1.472627   4.076210   0.000000
    29  C    1.509242   4.671474   2.405619   0.000000
    30  O    2.392107   5.694615   2.637506   1.215353   0.000000
    31  H    3.210466   5.781274   4.273421   1.868777   2.298565
    32  H    3.478859   2.537856   4.086829   4.032263   4.856248
    33  Cl   4.506870   7.069087   3.206238   4.848225   4.277624
    34  H    7.177322  10.324760   6.535239   6.289883   5.077650
    35  H    6.199892   9.014155   5.139190   5.820790   4.757892
    36  O    6.358344   8.517534   5.430939   6.008815   5.152318
    37  H    6.302660   8.103251   5.397622   6.085537   5.383515
    38  H    1.086847   3.676155   2.080582   2.070070   2.950169
    39  H    2.058886   4.188516   1.007372   3.183677   3.439199
    40  H    2.059204   3.835754   1.009558   2.990901   3.210450
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.827226   0.000000
    33  Cl   6.487490   7.116669   0.000000
    34  H    6.741019   9.134636   5.261724   0.000000
    35  H    6.920582   8.109387   3.319385   2.503975   0.000000
    36  O    7.001701   7.034971   4.929671   3.935792   2.689421
    37  H    7.128340   6.533841   5.285353   4.859997   3.521212
    38  H    3.510149   4.271905   4.712263   7.696996   6.770725
    39  H    5.028402   4.729973   2.967250   7.065205   5.503598
    40  H    4.789660   3.603090   3.547534   6.786018   5.209576
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960403   0.000000
    38  H    7.246838   7.257530   0.000000
    39  H    6.069437   6.058363   2.203420   0.000000
    40  H    5.056549   4.861613   2.857680   1.613185   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.72D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.722862    0.167838    0.070225
      2          6           0       -3.917637   -0.720761    0.475243
      3          6           0       -5.181883   -0.419706   -0.322123
      4          1           0       -5.418300    0.640136   -0.298492
      5          1           0       -6.018185   -0.956787    0.114051
      6          1           0       -5.088958   -0.725578   -1.357044
      7          6           0       -3.581130   -2.208679    0.456225
      8          1           0       -2.694776   -2.445784    1.038710
      9          1           0       -3.423966   -2.564881   -0.557779
     10          1           0       -4.402603   -2.775931    0.880615
     11          6           0       -2.012717   -0.222855   -1.209747
     12          8           0       -0.810387   -0.246920   -1.314093
     13          7           0       -1.708863    0.263742    1.136100
     14          1           0       -2.023693    0.924695    1.829485
     15          1           0       -1.617800   -0.623387    1.611043
     16         29           0        0.134731    0.772448    0.473699
     17          1           0        4.560021   -1.394517    0.051219
     18          1           0        5.420285    0.891830   -0.336076
     19          1           0        4.402245    1.050063   -1.762343
     20          6           0        4.921542    0.338653   -1.126172
     21          6           0        3.975518   -0.711738   -0.557118
     22          1           0        2.716477   -0.894053   -2.333195
     23          6           0        3.298368   -1.519458   -1.660256
     24          1           0        2.641900   -2.288147   -1.262712
     25          8           0        2.796278   -2.068036    1.660259
     26          6           0        2.965740   -0.066316    0.406816
     27          1           0        5.682416   -0.142439   -1.731479
     28          7           0        2.044267    0.898641   -0.216384
     29          6           0        2.129852   -1.076134    1.154725
     30          8           0        0.929960   -0.949125    1.300361
     31          1           0        2.215110   -2.652856    2.154228
     32          1           0        4.052188   -2.013216   -2.263703
     33         17           0       -0.334842    2.998221    0.243575
     34          1           0       -4.117396   -0.434742    1.505634
     35          1           0       -3.086369    1.175667   -0.110985
     36          8           0       -2.814827   -0.486185   -2.208006
     37          1           0       -2.303145   -0.684894   -2.996086
     38          1           0        3.520918    0.456651    1.181102
     39          1           0        2.376750    1.841736   -0.094624
     40          1           0        1.987221    0.746057   -1.212713
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5206097      0.1919344      0.1743384
 Leave Link  202 at Mon Jul 26 01:54:02 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2163.9803776588 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2756
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.42%
 GePol: Cavity surface area                          =    370.794 Ang**2
 GePol: Cavity volume                                =    401.597 Ang**3
 Leave Link  301 at Mon Jul 26 01:54:02 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.81D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Jul 26 01:54:05 2021, MaxMem=  4294967296 cpu:        35.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 01:54:05 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999940    0.010895   -0.000962    0.000159 Ang=   1.25 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998507   -0.054303    0.005859   -0.001127 Ang=  -6.26 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.86D-01
 Max alpha theta=  5.572 degrees.
 Max  beta theta=  5.611 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Mon Jul 26 01:54:14 2021, MaxMem=  4294967296 cpu:       134.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22786608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for    343.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.83D-15 for   1631    135.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    303.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.44D-12 for   2103   2076.
 E= -2905.10960987997    
 DIIS: error= 2.15D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10960987997     IErMin= 1 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 2.28D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   116.152 Goal=   None    Shift=    0.000
 Gap=   322.990 Goal=   None    Shift=    0.000
 RMSDP=6.43D-04 MaxDP=1.77D-01              OVMax= 2.21D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.78D-04    CP:  1.02D+00
 E= -2905.10968498437     Delta-E=       -0.000075104400 Rises=F Damp=F
 DIIS: error= 3.46D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10968498437     IErMin= 2 ErrMin= 3.46D-05
 ErrMax= 3.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 2.28D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.440D-02 0.996D+00
 Coeff:      0.440D-02 0.996D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.65D-05 MaxDP=9.10D-03 DE=-7.51D-05 OVMax= 4.95D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.49D-05    CP:  1.02D+00  1.06D+00
 E= -2905.10968506972     Delta-E=       -0.000000085342 Rises=F Damp=F
 DIIS: error= 4.31D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10968506972     IErMin= 2 ErrMin= 3.46D-05
 ErrMax= 4.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 8.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.297D-01 0.566D+00 0.464D+00
 Coeff:     -0.297D-01 0.566D+00 0.464D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.94D-06 MaxDP=1.48D-03 DE=-8.53D-08 OVMax= 3.05D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.68D-06    CP:  1.02D+00  1.06D+00  7.29D-01
 E= -2905.10968708519     Delta-E=       -0.000002015470 Rises=F Damp=F
 DIIS: error= 4.96D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10968708519     IErMin= 4 ErrMin= 4.96D-06
 ErrMax= 4.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 8.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.863D-02 0.115D+00 0.137D+00 0.757D+00
 Coeff:     -0.863D-02 0.115D+00 0.137D+00 0.757D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.72D-06 MaxDP=7.46D-04 DE=-2.02D-06 OVMax= 4.29D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  1.02D+00  1.07D+00  7.53D-01  1.11D+00
 E= -2905.10968711424     Delta-E=       -0.000000029050 Rises=F Damp=F
 DIIS: error= 4.29D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10968711424     IErMin= 5 ErrMin= 4.29D-06
 ErrMax= 4.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-08 BMatP= 1.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-03-0.270D-01-0.683D-04 0.365D+00 0.662D+00
 Coeff:      0.168D-03-0.270D-01-0.683D-04 0.365D+00 0.662D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.25D-06 MaxDP=3.40D-04 DE=-2.91D-08 OVMax= 3.63D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.94D-07    CP:  1.02D+00  1.07D+00  7.74D-01  1.14D+00  7.06D-01
 E= -2905.10968712575     Delta-E=       -0.000000011515 Rises=F Damp=F
 DIIS: error= 4.28D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10968712575     IErMin= 6 ErrMin= 4.28D-06
 ErrMax= 4.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 4.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.785D-03-0.250D-01-0.105D-01 0.152D+00 0.381D+00 0.502D+00
 Coeff:      0.785D-03-0.250D-01-0.105D-01 0.152D+00 0.381D+00 0.502D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.98D-07 MaxDP=2.68D-05 DE=-1.15D-08 OVMax= 2.51D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.66D-07    CP:  1.02D+00  1.07D+00  7.77D-01  1.14D+00  6.76D-01
                    CP:  1.17D+00
 E= -2905.10968712976     Delta-E=       -0.000000004005 Rises=F Damp=F
 DIIS: error= 3.93D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10968712976     IErMin= 7 ErrMin= 3.93D-06
 ErrMax= 3.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-09 BMatP= 1.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.615D-04 0.546D-02-0.930D-03-0.107D+00-0.172D+00 0.765D-01
 Coeff-Com:  0.120D+01
 Coeff:      0.615D-04 0.546D-02-0.930D-03-0.107D+00-0.172D+00 0.765D-01
 Coeff:      0.120D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.71D-07 MaxDP=3.23D-05 DE=-4.01D-09 OVMax= 5.71D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.74D-07    CP:  1.02D+00  1.07D+00  7.75D-01  1.16D+00  7.06D-01
                    CP:  1.45D+00  1.50D+00
 E= -2905.10968713677     Delta-E=       -0.000000007018 Rises=F Damp=F
 DIIS: error= 3.43D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10968713677     IErMin= 8 ErrMin= 3.43D-06
 ErrMax= 3.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 3.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.658D-03 0.196D-01 0.941D-02-0.958D-01-0.264D+00-0.418D+00
 Coeff-Com: -0.228D+00 0.198D+01
 Coeff:     -0.658D-03 0.196D-01 0.941D-02-0.958D-01-0.264D+00-0.418D+00
 Coeff:     -0.228D+00 0.198D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.35D-07 MaxDP=5.92D-05 DE=-7.02D-09 OVMax= 1.13D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.88D-07    CP:  1.02D+00  1.07D+00  7.75D-01  1.17D+00  6.52D-01
                    CP:  1.83D+00  2.52D+00  2.59D+00
 E= -2905.10968714773     Delta-E=       -0.000000010952 Rises=F Damp=F
 DIIS: error= 2.37D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10968714773     IErMin= 9 ErrMin= 2.37D-06
 ErrMax= 2.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 2.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.470D-03 0.549D-02 0.614D-02 0.622D-01 0.365D-01-0.302D+00
 Coeff-Com: -0.136D+01 0.102D+01 0.153D+01
 Coeff:     -0.470D-03 0.549D-02 0.614D-02 0.622D-01 0.365D-01-0.302D+00
 Coeff:     -0.136D+01 0.102D+01 0.153D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.10D-07 MaxDP=8.44D-05 DE=-1.10D-08 OVMax= 1.53D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.10D-07    CP:  1.02D+00  1.07D+00  7.70D-01  1.19D+00  5.97D-01
                    CP:  2.19D+00  3.00D+00  3.00D+00  2.29D+00
 E= -2905.10968715578     Delta-E=       -0.000000008054 Rises=F Damp=F
 DIIS: error= 9.30D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10968715578     IErMin=10 ErrMin= 9.30D-07
 ErrMax= 9.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 1.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-04-0.420D-02-0.738D-03 0.558D-01 0.973D-01-0.140D-01
 Coeff-Com: -0.499D+00-0.193D+00 0.632D+00 0.925D+00
 Coeff:      0.212D-04-0.420D-02-0.738D-03 0.558D-01 0.973D-01-0.140D-01
 Coeff:     -0.499D+00-0.193D+00 0.632D+00 0.925D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.69D-07 MaxDP=4.50D-05 DE=-8.05D-09 OVMax= 6.27D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.28D-08    CP:  1.02D+00  1.07D+00  7.69D-01  1.19D+00  5.80D-01
                    CP:  2.29D+00  3.00D+00  3.00D+00  2.93D+00  1.49D+00
 E= -2905.10968715689     Delta-E=       -0.000000001112 Rises=F Damp=F
 DIIS: error= 3.41D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10968715689     IErMin=11 ErrMin= 3.41D-07
 ErrMax= 3.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-11 BMatP= 3.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.324D-02-0.156D-02 0.173D-01 0.430D-01 0.502D-01
 Coeff-Com:  0.150D-01-0.282D+00 0.476D-02 0.460D+00 0.697D+00
 Coeff:      0.103D-03-0.324D-02-0.156D-02 0.173D-01 0.430D-01 0.502D-01
 Coeff:      0.150D-01-0.282D+00 0.476D-02 0.460D+00 0.697D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.65D-08 MaxDP=5.12D-06 DE=-1.11D-09 OVMax= 1.09D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.93D-08    CP:  1.02D+00  1.07D+00  7.69D-01  1.20D+00  5.72D-01
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.16D+00
 E= -2905.10968715686     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 2.96D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2905.10968715689     IErMin=12 ErrMin= 2.96D-07
 ErrMax= 2.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 8.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-04 0.331D-03-0.141D-03-0.835D-02-0.145D-01 0.107D-01
 Coeff-Com:  0.950D-01 0.541D-02-0.134D+00-0.983D-01 0.107D+00 0.104D+01
 Coeff:      0.122D-04 0.331D-03-0.141D-03-0.835D-02-0.145D-01 0.107D-01
 Coeff:      0.950D-01 0.541D-02-0.134D+00-0.983D-01 0.107D+00 0.104D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.30D-08 MaxDP=6.29D-06 DE= 3.37D-11 OVMax= 3.18D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.46D-08    CP:  1.02D+00  1.07D+00  7.69D-01  1.20D+00  5.68D-01
                    CP:  2.32D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.26D+00  1.60D+00
 E= -2905.10968715683     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 2.81D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2905.10968715689     IErMin=13 ErrMin= 2.81D-07
 ErrMax= 2.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 2.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.300D-04 0.125D-02 0.497D-03-0.904D-02-0.200D-01-0.138D-01
 Coeff-Com:  0.337D-01 0.989D-01-0.557D-01-0.199D+00-0.201D+00 0.385D+00
 Coeff-Com:  0.979D+00
 Coeff:     -0.300D-04 0.125D-02 0.497D-03-0.904D-02-0.200D-01-0.138D-01
 Coeff:      0.337D-01 0.989D-01-0.557D-01-0.199D+00-0.201D+00 0.385D+00
 Coeff:      0.979D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.84D-08 MaxDP=1.90D-06 DE= 2.36D-11 OVMax= 2.56D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.42D-09    CP:  1.02D+00  1.07D+00  7.69D-01  1.20D+00  5.66D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.34D+00  1.95D+00  1.40D+00
 E= -2905.10968715701     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 2.40D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10968715701     IErMin=14 ErrMin= 2.40D-07
 ErrMax= 2.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-12 BMatP= 1.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.722D-05-0.334D-03 0.775D-04 0.663D-02 0.123D-01-0.805D-02
 Coeff-Com: -0.699D-01-0.140D-01 0.104D+00 0.844D-01-0.361D-01-0.797D+00
 Coeff-Com: -0.509D-01 0.177D+01
 Coeff:     -0.722D-05-0.334D-03 0.775D-04 0.663D-02 0.123D-01-0.805D-02
 Coeff:     -0.699D-01-0.140D-01 0.104D+00 0.844D-01-0.361D-01-0.797D+00
 Coeff:     -0.509D-01 0.177D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=2.54D-06 DE=-1.73D-10 OVMax= 4.75D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.69D-09    CP:  1.02D+00  1.07D+00  7.69D-01  1.20D+00  5.65D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.43D+00  2.17D+00  1.92D+00  2.56D+00
 E= -2905.10968715695     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 1.65D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2905.10968715701     IErMin=15 ErrMin= 1.65D-07
 ErrMax= 1.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 8.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-04-0.113D-02-0.435D-03 0.866D-02 0.175D-01 0.146D-01
 Coeff-Com: -0.451D-01-0.806D-01 0.603D-01 0.180D+00 0.180D+00-0.459D+00
 Coeff-Com: -0.844D+00 0.210D+00 0.176D+01
 Coeff:      0.251D-04-0.113D-02-0.435D-03 0.866D-02 0.175D-01 0.146D-01
 Coeff:     -0.451D-01-0.806D-01 0.603D-01 0.180D+00 0.180D+00-0.459D+00
 Coeff:     -0.844D+00 0.210D+00 0.176D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.92D-08 MaxDP=4.82D-06 DE= 5.46D-11 OVMax= 6.28D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.70D-08    CP:  1.02D+00  1.07D+00  7.69D-01  1.20D+00  5.65D-01
                    CP:  2.34D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.40D+00  2.35D+00  2.56D+00  3.00D+00  2.15D+00
 E= -2905.10968715707     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 6.34D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10968715707     IErMin=16 ErrMin= 6.34D-08
 ErrMax= 6.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 4.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.759D-05-0.887D-04-0.962D-04-0.930D-03-0.132D-02 0.461D-02
 Coeff-Com:  0.198D-01-0.929D-02-0.296D-01 0.153D-02 0.429D-01 0.224D+00
 Coeff-Com: -0.125D+00-0.634D+00 0.319D+00 0.119D+01
 Coeff:      0.759D-05-0.887D-04-0.962D-04-0.930D-03-0.132D-02 0.461D-02
 Coeff:      0.198D-01-0.929D-02-0.296D-01 0.153D-02 0.429D-01 0.224D+00
 Coeff:     -0.125D+00-0.634D+00 0.319D+00 0.119D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.20D-08 MaxDP=1.72D-06 DE=-1.20D-10 OVMax= 2.80D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.56D-09    CP:  1.02D+00  1.07D+00  7.68D-01  1.20D+00  5.64D-01
                    CP:  2.34D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.41D+00  2.40D+00  2.70D+00  3.00D+00  2.87D+00
                    CP:  1.42D+00
 E= -2905.10968715698     Delta-E=        0.000000000094 Rises=F Damp=F
 DIIS: error= 1.90D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2905.10968715707     IErMin=17 ErrMin= 1.90D-08
 ErrMax= 1.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 1.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.471D-05 0.292D-03 0.941D-04-0.271D-02-0.520D-02-0.327D-02
 Coeff-Com:  0.200D-01 0.192D-01-0.270D-01-0.493D-01-0.405D-01 0.215D+00
 Coeff-Com:  0.189D+00-0.274D+00-0.390D+00 0.400D+00 0.948D+00
 Coeff:     -0.471D-05 0.292D-03 0.941D-04-0.271D-02-0.520D-02-0.327D-02
 Coeff:      0.200D-01 0.192D-01-0.270D-01-0.493D-01-0.405D-01 0.215D+00
 Coeff:      0.189D+00-0.274D+00-0.390D+00 0.400D+00 0.948D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.47D-09 MaxDP=6.66D-07 DE= 9.37D-11 OVMax= 9.00D-07

 Error on total polarization charges =  0.01688
 SCF Done:  E(UBHandHLYP) =  -2905.10968716     A.U. after   17 cycles
            NFock= 17  Conv=0.45D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900719188258D+03 PE=-1.120226630724D+04 EE= 3.232457054165D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 02:04:09 2021, MaxMem=  4294967296 cpu:      8892.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12685260D+03


 **** Warning!!: The largest beta MO coefficient is  0.13167034D+03

 Leave Link  801 at Mon Jul 26 02:04:09 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Jul 26 02:04:12 2021, MaxMem=  4294967296 cpu:        47.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 02:04:12 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 02:20:07 2021, MaxMem=  4294967296 cpu:     14265.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.74D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.82D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.39D-01 1.73D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.06D-03 7.39D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.31D-05 8.22D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.80D-07 6.05D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.93D-09 5.00D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.37D-11 4.55D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.10D-13 4.18D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.40D-14 5.26D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.06D-16 1.92D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.20D-15
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.55 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 03:48:25 2021, MaxMem=  4294967296 cpu:     79699.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Mon Jul 26 03:48:55 2021, MaxMem=  4294967296 cpu:       442.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 03:48:55 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 03:59:25 2021, MaxMem=  4294967296 cpu:      9451.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.14955518D+00-3.08814905D+00 8.66471797D-01
 Polarizability= 2.39614088D+02-2.29203036D+00 2.13065186D+02
                -2.60700584D+00-3.38498520D+00 1.96979122D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000011701    0.000049922    0.000048158
      2        6           0.000022213   -0.000015511   -0.000023217
      3        6          -0.000015597    0.000020820   -0.000000304
      4        1           0.000003723    0.000009884    0.000002463
      5        1          -0.000001239    0.000007877   -0.000006979
      6        1           0.000000959    0.000001539   -0.000011713
      7        6          -0.000001627   -0.000017763   -0.000008111
      8        1          -0.000005224    0.000007213    0.000006693
      9        1           0.000005516   -0.000016711   -0.000015260
     10        1          -0.000000017   -0.000004983   -0.000009071
     11        6           0.000019315   -0.000014889    0.000064375
     12        8          -0.000059479    0.000030001    0.000068928
     13        7           0.000087914   -0.000034355   -0.000134236
     14        1          -0.000025640    0.000050837   -0.000138183
     15        1          -0.000004311    0.000045466    0.000041193
     16       29           0.000107222   -0.000269202   -0.000174305
     17        1           0.000009082   -0.000000205    0.000011433
     18        1           0.000004092   -0.000009339   -0.000024649
     19        1          -0.000093089    0.000032174    0.000019365
     20        6           0.000053292    0.000012170   -0.000014301
     21        6          -0.000099548   -0.000038050   -0.000052435
     22        1           0.000024039   -0.000061386    0.000019379
     23        6           0.000098677   -0.000041684   -0.000081375
     24        1          -0.000029524    0.000017217    0.000069164
     25        8           0.000015985   -0.000025804    0.000041089
     26        6           0.000021786   -0.000005978   -0.000002350
     27        1          -0.000002870   -0.000004999   -0.000000105
     28        7          -0.000017371   -0.000169812    0.000335200
     29        6          -0.000152114    0.000087857   -0.000111322
     30        8          -0.000065465    0.000219371   -0.000115348
     31        1          -0.000013194   -0.000010506    0.000022783
     32        1           0.000016088   -0.000014303    0.000012003
     33       17          -0.000020016    0.000062403    0.000080675
     34        1          -0.000026758   -0.000025814    0.000019156
     35        1           0.000021182    0.000010021    0.000051635
     36        8          -0.000040429    0.000009130    0.000033121
     37        1          -0.000011662   -0.000006188   -0.000049014
     38        1           0.000147675    0.000014148   -0.000059224
     39        1          -0.000082084   -0.000007327    0.000033510
     40        1           0.000120198    0.000106758    0.000051179
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000335200 RMS     0.000069816
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 03:59:26 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000627069 RMS     0.000113954
 Search for a local minimum.
 Step number  14 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11395D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  1  1  0 -1  0  1  1  1  0 -1  0
     Eigenvalues ---    0.00037   0.00145   0.00198   0.00208   0.00250
     Eigenvalues ---    0.00292   0.00307   0.00354   0.00604   0.00774
     Eigenvalues ---    0.01005   0.01192   0.01927   0.01975   0.02190
     Eigenvalues ---    0.02704   0.03555   0.03668   0.03784   0.03873
     Eigenvalues ---    0.04007   0.04192   0.04371   0.04495   0.04598
     Eigenvalues ---    0.04619   0.04683   0.04694   0.04742   0.04786
     Eigenvalues ---    0.04838   0.04870   0.04909   0.04914   0.04958
     Eigenvalues ---    0.05019   0.05026   0.05207   0.05351   0.05870
     Eigenvalues ---    0.05947   0.06126   0.06293   0.07019   0.07943
     Eigenvalues ---    0.08995   0.09152   0.10372   0.10984   0.11558
     Eigenvalues ---    0.12629   0.12653   0.12908   0.12981   0.13462
     Eigenvalues ---    0.13610   0.14271   0.14349   0.15267   0.15375
     Eigenvalues ---    0.15516   0.15609   0.16100   0.16139   0.17211
     Eigenvalues ---    0.18139   0.19131   0.19181   0.19836   0.20358
     Eigenvalues ---    0.20671   0.21178   0.25457   0.25736   0.26151
     Eigenvalues ---    0.27277   0.27503   0.28310   0.30608   0.30676
     Eigenvalues ---    0.31672   0.32131   0.34307   0.34506   0.34818
     Eigenvalues ---    0.34896   0.35018   0.35058   0.35195   0.35219
     Eigenvalues ---    0.35301   0.35359   0.35511   0.35706   0.35858
     Eigenvalues ---    0.36007   0.36116   0.36169   0.36237   0.36346
     Eigenvalues ---    0.38400   0.42309   0.46861   0.47064   0.47587
     Eigenvalues ---    0.47840   0.48456   0.51892   0.55010   0.55269
     Eigenvalues ---    0.73920   0.85720   0.88852   1.42741
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13
 RFO step:  Lambda=-6.94827412D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  4.44D-04 SmlDif=  1.00D-05
 RMS Error=  0.7268015145D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.79781    0.20219
 Iteration  1 RMS(Cart)=  0.05095213 RMS(Int)=  0.00057662
 Iteration  2 RMS(Cart)=  0.00184974 RMS(Int)=  0.00003020
 Iteration  3 RMS(Cart)=  0.00000142 RMS(Int)=  0.00003020
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003020
 ITry= 1 IFail=0 DXMaxC= 2.40D-01 DCOld= 1.00D+10 DXMaxT= 8.33D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91602   0.00006   0.00002   0.00007   0.00009   2.91611
    R2        2.86297  -0.00014  -0.00012   0.00010  -0.00002   2.86295
    R3        2.78597  -0.00007   0.00019  -0.00029  -0.00011   2.78586
    R4        2.05337   0.00002  -0.00001   0.00011   0.00010   2.05347
    R5        2.88129   0.00002   0.00001   0.00019   0.00020   2.88149
    R6        2.88299   0.00004   0.00000   0.00014   0.00014   2.88314
    R7        2.05574   0.00003  -0.00006   0.00023   0.00016   2.05590
    R8        2.05252   0.00000   0.00000   0.00004   0.00004   2.05256
    R9        2.05112   0.00000   0.00000   0.00000   0.00000   2.05112
   R10        2.04689   0.00001  -0.00001  -0.00003  -0.00004   2.04686
   R11        2.05375   0.00000  -0.00001   0.00000  -0.00001   2.05374
   R12        2.05258   0.00000   0.00001   0.00001   0.00002   2.05260
   R13        2.04990   0.00001   0.00000   0.00003   0.00003   2.04993
   R14        2.28107  -0.00007   0.00000  -0.00018  -0.00018   2.28089
   R15        2.47059   0.00005  -0.00005   0.00027   0.00022   2.47081
   R16        1.90550  -0.00011   0.00004  -0.00028  -0.00025   1.90525
   R17        1.90934  -0.00005   0.00002  -0.00023  -0.00020   1.90913
   R18        3.82472   0.00002   0.00010  -0.00008   0.00002   3.82474
   R19        3.84431  -0.00004   0.00052   0.00018   0.00070   3.84501
   R20        4.32063   0.00010  -0.00069   0.00312   0.00244   4.32306
   R21        2.05094   0.00000  -0.00004   0.00019   0.00015   2.05109
   R22        2.05190  -0.00003  -0.00009  -0.00004  -0.00013   2.05177
   R23        2.05319   0.00008  -0.00001   0.00026   0.00026   2.05345
   R24        2.87965   0.00001  -0.00011   0.00018   0.00007   2.87972
   R25        2.04996   0.00000   0.00000  -0.00006  -0.00005   2.04991
   R26        2.88321  -0.00006   0.00050  -0.00070  -0.00020   2.88302
   R27        2.90637   0.00004   0.00032   0.00166   0.00199   2.90835
   R28        2.05501  -0.00007   0.00010  -0.00033  -0.00023   2.05478
   R29        2.05266   0.00000   0.00007  -0.00003   0.00004   2.05269
   R30        2.04945   0.00000  -0.00004   0.00000  -0.00005   2.04941
   R31        2.45196   0.00002   0.00009   0.00017   0.00027   2.45222
   R32        1.81628   0.00001  -0.00001  -0.00003  -0.00004   1.81624
   R33        2.78286  -0.00020   0.00001   0.00090   0.00091   2.78377
   R34        2.85205  -0.00014  -0.00010  -0.00064  -0.00074   2.85131
   R35        2.05384   0.00003  -0.00047  -0.00058  -0.00105   2.05279
   R36        1.90366  -0.00001  -0.00010   0.00022   0.00012   1.90378
   R37        1.90779   0.00000  -0.00023  -0.00022  -0.00044   1.90735
   R38        2.29668   0.00004   0.00000  -0.00005  -0.00005   2.29663
   R39        1.81490   0.00003   0.00002   0.00001   0.00003   1.81493
    A1        2.02215   0.00000  -0.00036   0.00099   0.00063   2.02277
    A2        1.96085  -0.00013   0.00018  -0.00046  -0.00028   1.96057
    A3        1.89532   0.00004  -0.00004  -0.00008  -0.00011   1.89521
    A4        1.88094   0.00009  -0.00006   0.00017   0.00011   1.88105
    A5        1.82875  -0.00002   0.00021  -0.00040  -0.00019   1.82856
    A6        1.86537   0.00003   0.00011  -0.00032  -0.00021   1.86516
    A7        1.97256  -0.00002  -0.00002   0.00023   0.00022   1.97277
    A8        1.96879   0.00001   0.00001   0.00026   0.00028   1.96907
    A9        1.81253   0.00001  -0.00001   0.00002   0.00001   1.81253
   A10        1.94867   0.00002  -0.00008  -0.00005  -0.00013   1.94854
   A11        1.86624   0.00001   0.00002  -0.00038  -0.00036   1.86588
   A12        1.88466  -0.00003   0.00008  -0.00014  -0.00005   1.88461
   A13        1.94096   0.00000   0.00005   0.00003   0.00008   1.94105
   A14        1.90818   0.00000  -0.00004  -0.00007  -0.00011   1.90807
   A15        1.95279  -0.00001   0.00000   0.00001   0.00001   1.95281
   A16        1.88219   0.00000   0.00004  -0.00006  -0.00001   1.88217
   A17        1.89126   0.00000  -0.00002   0.00005   0.00003   1.89129
   A18        1.88633   0.00000  -0.00004   0.00003   0.00000   1.88633
   A19        1.96707  -0.00003   0.00002   0.00032   0.00034   1.96741
   A20        1.94270   0.00005   0.00003   0.00011   0.00015   1.94285
   A21        1.91569   0.00001  -0.00003  -0.00008  -0.00011   1.91558
   A22        1.88683  -0.00001   0.00005  -0.00027  -0.00022   1.88661
   A23        1.86904   0.00000  -0.00005  -0.00015  -0.00020   1.86885
   A24        1.87897  -0.00002  -0.00003   0.00004   0.00002   1.87899
   A25        2.14726  -0.00003  -0.00015   0.00023   0.00008   2.14734
   A26        1.99265  -0.00006   0.00013  -0.00026  -0.00013   1.99252
   A27        2.14252   0.00008   0.00003   0.00002   0.00004   2.14257
   A28        1.90186  -0.00024   0.00009  -0.00100  -0.00094   1.90092
   A29        1.92274  -0.00015  -0.00019   0.00042   0.00024   1.92298
   A30        1.98913   0.00049  -0.00026   0.00268   0.00241   1.99153
   A31        1.85503   0.00012  -0.00038   0.00023  -0.00013   1.85490
   A32        1.92272  -0.00012   0.00119  -0.00379  -0.00258   1.92014
   A33        1.86756  -0.00013  -0.00048   0.00134   0.00087   1.86844
   A34        1.66146  -0.00003   0.00166  -0.00353  -0.00185   1.65961
   A35        1.66921   0.00002   0.00086  -0.00544  -0.00456   1.66465
   A36        1.88811   0.00003  -0.00009  -0.00041  -0.00050   1.88760
   A37        1.94399   0.00003  -0.00009   0.00006  -0.00004   1.94396
   A38        1.88577  -0.00001   0.00008   0.00032   0.00040   1.88617
   A39        1.95333  -0.00010   0.00012   0.00066   0.00078   1.95410
   A40        1.87434   0.00004   0.00002  -0.00004  -0.00003   1.87431
   A41        1.91571   0.00001  -0.00003  -0.00059  -0.00061   1.91510
   A42        1.88454   0.00005   0.00019  -0.00046  -0.00027   1.88426
   A43        1.88729  -0.00006   0.00014  -0.00029  -0.00015   1.88715
   A44        1.84035  -0.00002   0.00043  -0.00196  -0.00153   1.83882
   A45        1.95028  -0.00002   0.00068  -0.00022   0.00046   1.95075
   A46        1.93091  -0.00001   0.00068  -0.00050   0.00018   1.93109
   A47        1.96484   0.00005  -0.00207   0.00319   0.00112   1.96596
   A48        1.96107   0.00002   0.00058  -0.00047   0.00011   1.96118
   A49        1.95870  -0.00009  -0.00032  -0.00026  -0.00058   1.95812
   A50        1.91223   0.00000   0.00014  -0.00032  -0.00017   1.91206
   A51        1.88607   0.00001  -0.00054  -0.00067  -0.00121   1.88487
   A52        1.86444   0.00002   0.00005   0.00176   0.00181   1.86625
   A53        1.87709   0.00005   0.00008   0.00007   0.00015   1.87724
   A54        1.93352  -0.00002   0.00001   0.00031   0.00032   1.93384
   A55        2.00488   0.00050  -0.00250   0.00134  -0.00115   2.00373
   A56        1.97516   0.00009  -0.00368  -0.00406  -0.00773   1.96743
   A57        1.88921  -0.00018   0.00187  -0.00431  -0.00245   1.88676
   A58        1.87715  -0.00063   0.00108   0.00031   0.00142   1.87857
   A59        1.88160  -0.00004   0.00184   0.00266   0.00450   1.88609
   A60        1.82536   0.00023   0.00199   0.00472   0.00669   1.83206
   A61        1.98575  -0.00061   0.00262   0.00111   0.00367   1.98942
   A62        1.90379   0.00015   0.00079  -0.00942  -0.00854   1.89525
   A63        1.84664   0.00021  -0.00300   0.00767   0.00473   1.85137
   A64        1.93454   0.00032   0.00037  -0.00075  -0.00042   1.93412
   A65        1.93260   0.00011  -0.00065   0.00276   0.00194   1.93454
   A66        1.85400  -0.00017  -0.00049  -0.00131  -0.00166   1.85234
   A67        2.00436   0.00020  -0.00076  -0.00145  -0.00221   2.00214
   A68        2.14157   0.00015  -0.00019   0.00013  -0.00006   2.14151
   A69        2.13680  -0.00035   0.00100   0.00142   0.00242   2.13922
   A70        1.91915   0.00006   0.00013   0.00003   0.00016   1.91931
   A71        3.33067  -0.00001   0.00252  -0.00897  -0.00641   3.32426
   A72        3.17504  -0.00041   0.01032  -0.02003  -0.00972   3.16532
    D1       -1.36060   0.00002   0.00048   0.00306   0.00354  -1.35705
    D2        0.87066   0.00005   0.00037   0.00342   0.00379   0.87445
    D3        2.90665   0.00002   0.00047   0.00339   0.00386   2.91052
    D4        2.75017   0.00001   0.00072   0.00240   0.00312   2.75328
    D5       -1.30176   0.00004   0.00060   0.00276   0.00336  -1.29840
    D6        0.73423   0.00001   0.00070   0.00273   0.00344   0.73767
    D7        0.69064   0.00002   0.00050   0.00312   0.00361   0.69426
    D8        2.92190   0.00005   0.00038   0.00347   0.00386   2.92576
    D9       -1.32529   0.00002   0.00049   0.00345   0.00393  -1.32136
   D10       -2.37745   0.00002   0.00064  -0.00433  -0.00369  -2.38113
   D11        0.80469   0.00002   0.00050  -0.00399  -0.00349   0.80120
   D12       -0.16431  -0.00007   0.00055  -0.00405  -0.00350  -0.16780
   D13        3.01783  -0.00008   0.00041  -0.00371  -0.00330   3.01453
   D14        1.81785  -0.00001   0.00075  -0.00452  -0.00377   1.81408
   D15       -1.28320  -0.00002   0.00061  -0.00418  -0.00358  -1.28677
   D16       -1.37709   0.00002   0.00222  -0.00846  -0.00626  -1.38335
   D17        0.65166  -0.00005   0.00171  -0.00853  -0.00683   0.64483
   D18        2.75089   0.00001   0.00078  -0.00466  -0.00387   2.74702
   D19        2.65761   0.00004   0.00261  -0.00955  -0.00695   2.65066
   D20       -1.59682  -0.00003   0.00210  -0.00962  -0.00752  -1.60434
   D21        0.50242   0.00003   0.00117  -0.00576  -0.00457   0.49784
   D22        0.70007   0.00002   0.00234  -0.00902  -0.00669   0.69338
   D23        2.72883  -0.00006   0.00183  -0.00909  -0.00726   2.72157
   D24       -1.45512   0.00001   0.00090  -0.00522  -0.00431  -1.45943
   D25       -0.90628   0.00001   0.00018   0.00297   0.00315  -0.90313
   D26       -2.98276   0.00000   0.00012   0.00307   0.00318  -2.97957
   D27        1.21141   0.00001   0.00019   0.00307   0.00325   1.21467
   D28        3.13518  -0.00001   0.00024   0.00246   0.00270   3.13788
   D29        1.05870  -0.00001   0.00018   0.00255   0.00273   1.06143
   D30       -1.03032  -0.00001   0.00025   0.00255   0.00280  -1.02751
   D31        1.07733   0.00001   0.00017   0.00288   0.00306   1.08038
   D32       -0.99915   0.00001   0.00011   0.00298   0.00309  -0.99606
   D33       -3.08817   0.00001   0.00018   0.00298   0.00316  -3.08501
   D34        0.92064   0.00001   0.00057  -0.00002   0.00055   0.92119
   D35       -1.20267   0.00000   0.00047   0.00002   0.00049  -1.20219
   D36        3.00212  -0.00001   0.00050  -0.00005   0.00045   3.00257
   D37       -3.11882   0.00001   0.00049   0.00048   0.00097  -3.11785
   D38        1.04105   0.00000   0.00039   0.00052   0.00091   1.04196
   D39       -1.03734  -0.00001   0.00042   0.00045   0.00086  -1.03647
   D40       -1.07205   0.00001   0.00052  -0.00009   0.00042  -1.07162
   D41        3.08782   0.00000   0.00042  -0.00006   0.00036   3.08818
   D42        1.00943  -0.00001   0.00045  -0.00013   0.00032   1.00975
   D43        3.09464   0.00003   0.00037   0.00067   0.00103   3.09568
   D44       -0.00653   0.00003   0.00023   0.00100   0.00123  -0.00530
   D45        1.36329  -0.00001   0.00183  -0.00276  -0.00091   1.36238
   D46       -0.78056   0.00003   0.00098  -0.00049   0.00057  -0.77999
   D47       -2.78997   0.00002   0.00109   0.00044   0.00156  -2.78841
   D48       -2.27472  -0.00002   0.01700   0.02679   0.04376  -2.23095
   D49        1.82233   0.00008   0.01076   0.04390   0.05458   1.87691
   D50       -0.20025  -0.00001   0.01385   0.04101   0.05501  -0.14525
   D51        1.79875  -0.00006   0.01658   0.02997   0.04645   1.84520
   D52       -0.38738   0.00003   0.01033   0.04707   0.05727  -0.33012
   D53       -2.40997  -0.00006   0.01343   0.04418   0.05769  -2.35227
   D54       -0.20017   0.00003   0.01428   0.03467   0.04890  -0.15127
   D55       -2.38630   0.00013   0.00803   0.05177   0.05971  -2.32659
   D56        1.87430   0.00003   0.01113   0.04889   0.06014   1.93444
   D57        2.57704   0.00007   0.01265   0.03675   0.04946   2.62650
   D58        0.40734  -0.00003   0.00961   0.04418   0.05394   0.46127
   D59       -1.58065  -0.00002   0.01132   0.04619   0.05745  -1.52321
   D60       -1.04146  -0.00002   0.00120   0.00057   0.00177  -1.03969
   D61       -3.11482   0.00003   0.00051   0.00135   0.00185  -3.11297
   D62        0.96424  -0.00001   0.00219  -0.00230  -0.00011   0.96413
   D63        3.12558   0.00000   0.00130   0.00060   0.00190   3.12748
   D64        1.05221   0.00004   0.00061   0.00138   0.00198   1.05420
   D65       -1.15191   0.00000   0.00229  -0.00227   0.00002  -1.15189
   D66        1.04623   0.00000   0.00123   0.00062   0.00185   1.04808
   D67       -1.02713   0.00005   0.00053   0.00140   0.00193  -1.02520
   D68        3.05193   0.00000   0.00222  -0.00225  -0.00004   3.05190
   D69       -3.10983  -0.00003  -0.00044  -0.00888  -0.00932  -3.11915
   D70        1.04361   0.00001   0.00008  -0.00747  -0.00739   1.03622
   D71       -1.04028   0.00000   0.00009  -0.00718  -0.00710  -1.04738
   D72       -1.03811  -0.00001   0.00029  -0.00976  -0.00947  -1.04758
   D73        3.11534   0.00003   0.00080  -0.00835  -0.00755   3.10779
   D74        1.03144   0.00002   0.00081  -0.00807  -0.00725   1.02418
   D75        1.14735   0.00001   0.00012  -0.00811  -0.00799   1.13936
   D76       -0.98239   0.00004   0.00063  -0.00670  -0.00607  -0.98846
   D77       -3.06629   0.00004   0.00064  -0.00642  -0.00577  -3.07206
   D78       -3.12931   0.00013   0.00137  -0.01562  -0.01424   3.13964
   D79       -0.96418  -0.00024  -0.00220  -0.01753  -0.01974  -0.98392
   D80        1.05053  -0.00002  -0.00070  -0.01675  -0.01745   1.03307
   D81        1.12062   0.00008   0.00056  -0.01373  -0.01315   1.10747
   D82       -2.99744  -0.00029  -0.00300  -0.01564  -0.01866  -3.01609
   D83       -0.98273  -0.00007  -0.00151  -0.01486  -0.01637  -0.99910
   D84       -1.07536   0.00007   0.00071  -0.01548  -0.01476  -1.09013
   D85        1.08977  -0.00030  -0.00286  -0.01739  -0.02027   1.06950
   D86        3.10447  -0.00008  -0.00137  -0.01662  -0.01798   3.08650
   D87        3.09842  -0.00003   0.00242   0.00470   0.00711   3.10554
   D88       -0.01118  -0.00002   0.00018   0.00105   0.00123  -0.00995
   D89        2.43840  -0.00010  -0.03161  -0.03684  -0.06846   2.36994
   D90       -1.69174  -0.00010  -0.02827  -0.04906  -0.07735  -1.76909
   D91        0.36129  -0.00004  -0.02906  -0.04942  -0.07845   0.28284
   D92        0.22227  -0.00009  -0.02580  -0.03269  -0.05849   0.16377
   D93        2.37531  -0.00009  -0.02246  -0.04491  -0.06738   2.30793
   D94       -1.85483  -0.00002  -0.02324  -0.04527  -0.06849  -1.92333
   D95       -1.73726  -0.00003  -0.02952  -0.03954  -0.06906  -1.80632
   D96        0.41578  -0.00003  -0.02618  -0.05176  -0.07795   0.33783
   D97        2.46882   0.00003  -0.02696  -0.05212  -0.07906   2.38977
   D98        0.80356  -0.00001   0.01830   0.03064   0.04892   0.85249
   D99       -2.36992  -0.00001   0.02051   0.03425   0.05475  -2.31517
   D100       3.03697   0.00022   0.01323   0.02965   0.04288   3.07986
   D101      -0.13651   0.00022   0.01545   0.03326   0.04871  -0.08780
   D102      -1.24885   0.00001   0.01675   0.03500   0.05176  -1.19709
   D103       1.86085   0.00001   0.01897   0.03861   0.05759   1.91843
         Item               Value     Threshold  Converged?
 Maximum Force            0.000627     0.000450     NO 
 RMS     Force            0.000114     0.000300     YES
 Maximum Displacement     0.239802     0.001800     NO 
 RMS     Displacement     0.051043     0.001200     NO 
 Predicted change in Energy=-4.696111D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 03:59:32 2021, MaxMem=  4294967296 cpu:        87.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.791670    0.152878    0.451128
      2          6           0       -3.976986   -0.825751    0.314796
      3          6           0       -5.257725   -0.148886   -0.161262
      4          1           0       -5.493384    0.719004    0.447829
      5          1           0       -6.084749   -0.847053   -0.079425
      6          1           0       -5.186715    0.168442   -1.194448
      7          6           0       -3.639459   -2.049736   -0.531174
      8          1           0       -2.741691   -2.559817   -0.192127
      9          1           0       -3.501852   -1.782558   -1.574958
     10          1           0       -4.451948   -2.766613   -0.479370
     11          6           0       -2.109574    0.550210   -0.841974
     12          8           0       -0.909969    0.607122   -0.962587
     13          7           0       -1.754707   -0.348019    1.371521
     14          1           0       -2.052573   -0.182868    2.320465
     15          1           0       -1.657460   -1.348992    1.275385
     16         29           0        0.077249    0.457968    1.070253
     17          1           0        4.428825   -1.065530   -0.682009
     18          1           0        5.325869    1.063850    0.197850
     19          1           0        4.218433    1.972289   -0.823460
     20          6           0        4.758658    1.034348   -0.727493
     21          6           0        3.823880   -0.168467   -0.768005
     22          1           0        2.436198    0.639744   -2.249070
     23          6           0        3.051639   -0.240912   -2.081755
     24          1           0        2.408030   -1.114517   -2.131717
     25          8           0        2.747823   -2.540549    0.423010
     26          6           0        2.900661   -0.179871    0.463319
     27          1           0        5.461902    0.979462   -1.551598
     28          7           0        1.979132    0.965703    0.555450
     29          6           0        2.075539   -1.439294    0.561550
     30          8           0        0.880394   -1.422911    0.781500
     31          1           0        2.175174   -3.305400    0.527003
     32          1           0        3.749204   -0.300665   -2.909989
     33         17           0       -0.395154    2.434161    2.121403
     34          1           0       -4.156401   -1.161109    1.334084
     35          1           0       -3.159433    1.086342    0.868505
     36          8           0       -2.933544    0.873359   -1.804367
     37          1           0       -2.439508    1.153111   -2.579010
     38          1           0        3.524286   -0.182915    1.352764
     39          1           0        2.319461    1.646812    1.215145
     40          1           0        1.910625    1.443638   -0.330902
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543138   0.000000
     3  C    2.558811   1.524818   0.000000
     4  H    2.760392   2.168738   1.086167   0.000000
     5  H    3.482200   2.144418   1.085404   1.755062   0.000000
     6  H    2.905926   2.174783   1.083150   1.759044   1.755270
     7  C    2.556399   1.525690   2.523658   3.472953   2.762240
     8  H    2.788367   2.188586   3.484820   4.328050   3.757965
     9  H    2.890553   2.170807   2.783974   3.783606   3.127802
    10  H    3.485080   2.150171   2.757347   3.754172   2.551608
    11  C    1.515005   2.592029   3.295901   3.625224   4.282037
    12  O    2.397025   3.618208   4.485160   4.796820   5.447288
    13  N    1.474216   2.506674   3.828866   3.996179   4.593859
    14  H    2.037992   2.852959   4.053780   4.019866   4.739099
    15  H    2.054616   2.564511   4.057847   4.435738   4.657075
    16  Cu   2.950778   4.319197   5.508798   5.611372   6.402738
    17  H    7.409728   8.468104   9.743751  10.144522  10.533095
    18  H    8.172421   9.493544  10.658901  10.827633  11.572840
    19  H    7.353664   8.734389   9.733215   9.874527  10.707840
    20  C    7.692437   8.992097  10.101911  10.324010  11.024479
    21  C    6.734616   7.903037   9.101872   9.438075   9.955679
    22  H    5.904127   7.060455   8.011076   8.376027   8.917649
    23  C    6.380818   7.448964   8.528910   8.963127   9.372850
    24  H    5.942580   6.843774   7.973641   8.511651   8.741323
    25  O    6.159653   6.940843   8.375573   8.862437   9.007480
    26  C    5.702061   6.909504   8.182318   8.442050   9.026477
    27  H    8.533206   9.789526  10.868147  11.139292  11.782555
    28  N    4.840674   6.224353   7.357180   7.477362   8.289471
    29  C    5.122200   6.088545   7.480934   7.871453   8.206820
    30  O    4.009527   4.916152   6.339436   6.732323   7.041734
    31  H    6.052684   6.636472   8.104645   8.660766   8.639302
    32  H    7.367893   8.388621   9.418244   9.886359  10.247793
    33  Cl   3.706394   5.169175   5.960478   5.633344   6.926868
    34  H    2.090135   1.087935   2.115081   2.471395   2.411465
    35  H    1.086650   2.151996   2.643680   2.399840   3.632363
    36  O    2.372020   2.909742   3.024334   3.413062   3.983131
    37  H    3.210331   3.828035   3.934851   4.321616   4.851429
    38  H    6.388819   7.599980   8.911631   9.107730   9.737854
    39  H    5.379518   6.824180   7.907767   7.905071   8.861490
    40  H    4.938543   6.342792   7.345077   7.480031   8.320848
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784646   0.000000
     8  H    3.798182   1.086795   0.000000
     9  H    2.605754   1.086188   1.759033   0.000000
    10  H    3.108982   1.084774   1.746498   1.752529   0.000000
    11  C    3.120702   3.032634   3.239466   2.813807   4.076704
    12  O    4.305434   3.833423   3.738758   3.578188   4.915405
    13  N    4.316202   3.173070   2.882911   3.713778   4.068231
    14  H    4.722381   3.759688   3.526739   4.453509   4.502424
    15  H    4.567092   2.771826   2.189805   3.422604   3.591376
    16  Cu   5.737771   4.760994   4.318222   4.982676   5.771731
    17  H    9.707930   8.129491   7.340925   8.012935   9.044495
    18  H   10.642118   9.518561   8.852602   9.443174  10.523155
    19  H    9.583752   8.832247   8.329579   8.617797   9.886916
    20  C    9.993912   8.948659   8.334259   8.768648   9.967153
    21  C    9.026970   7.700434   7.011199   7.544720   8.678883
    22  H    7.709939   6.862805   6.424854   6.448443   7.885536
    23  C    8.296105   7.102601   6.520022   6.751427   8.077786
    24  H    7.759163   6.325227   5.689510   5.973522   7.246998
    25  O    8.538834   6.476784   5.523905   6.604912   7.259621
    26  C    8.262879   6.874488   6.158724   6.907630   7.851163
    27  H   10.685427   9.646350   9.037344   9.379668  10.652097
    28  N    7.419375   6.468554   5.939220   6.490975   7.507319
    29  C    7.642557   5.850460   5.002929   5.982456   6.741912
    30  O    6.576213   4.748167   3.919184   4.988618   5.641738
    31  H    8.320359   6.042051   5.024798   6.242267   6.724717
    32  H    9.111191   7.956781   7.390688   7.520381   8.902118
    33  Cl   6.251992   6.137346   5.983182   6.410567   7.090109
    34  H    3.036894   2.129806   2.507410   3.045842   2.440002
    35  H    3.034500   3.467638   3.820199   3.783960   4.281662
    36  O    2.438378   3.265551   3.797739   2.725711   4.160597
    37  H    3.230129   3.986446   4.424292   3.279459   4.880845
    38  H    9.082581   7.638946   6.877414   7.777984   8.582105
    39  H    8.020872   7.226536   6.729888   7.309783   8.258431
    40  H    7.262511   6.561037   6.139296   6.422688   7.630898
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206996   0.000000
    13  N    2.415017   2.659687   0.000000
    14  H    3.246794   3.564836   1.008213   0.000000
    15  H    2.880032   3.064905   1.010270   1.614977   0.000000
    16  Cu   2.906427   2.264792   2.023966   2.551438   2.513244
    17  H    6.736978   5.601715   6.554989   7.197393   6.399579
    18  H    7.525349   6.359315   7.314741   7.778252   7.466577
    19  H    6.485856   5.308817   6.773491   7.338561   7.068392
    20  C    6.886226   5.689562   6.981456   7.560722   7.131507
    21  C    5.977277   4.800908   5.977495   6.638641   5.967761
    22  H    4.759410   3.585099   5.625660   6.458050   5.756292
    23  C    5.366661   4.203098   5.919253   6.740615   5.888450
    24  H    4.984325   3.916634   5.494413   6.370783   5.309570
    25  O    5.894682   5.020672   5.097023   5.674751   4.642507
    26  C    5.228696   4.144088   4.746110   5.289945   4.775223
    27  H    7.616762   6.409860   7.898499   8.532948   8.006175
    28  N    4.340846   3.283279   4.041460   4.548531   4.370460
    29  C    4.841815   3.927349   4.064200   4.659795   3.801709
    30  O    3.933037   3.219979   2.906420   3.536724   2.586520
    31  H    5.924432   5.200462   4.990319   5.553427   4.367687
    32  H    6.271041   5.130725   6.973278   7.812307   6.917251
    33  Cl   3.907699   3.621339   3.186100   3.104110   4.076936
    34  H    3.442868   4.352087   2.535873   2.521111   2.506682
    35  H    2.077349   2.939836   2.069703   2.223561   2.890039
    36  O    1.307499   2.207789   3.601067   4.348099   4.006508
    37  H    1.868058   2.291379   4.281243   5.093075   4.661382
    38  H    6.090544   5.064348   5.281608   5.660194   5.311894
    39  H    5.005060   4.031462   4.539014   4.866635   4.979394
    40  H    4.149868   3.009075   4.420740   5.038075   4.807304
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.932311   0.000000
    18  H    5.355016   2.472468   0.000000
    19  H    4.798825   3.048379   1.759190   0.000000
    20  C    5.047742   2.126111   1.085752   1.086639   0.000000
    21  C    4.220055   1.085392   2.169667   2.177517   1.523882
    22  H    4.076223   3.055193   3.810181   2.642802   2.804413
    23  C    4.389828   2.129771   3.474352   2.800530   2.524724
    24  H    4.261204   2.487502   4.322725   3.810179   3.480649
    25  O    4.067185   2.494497   4.437196   4.907350   4.259930
    26  C    2.957510   2.105102   2.738421   2.832687   2.518832
    27  H    6.011701   2.450597   1.756757   1.749887   1.084765
    28  N    2.034694   3.414412   3.367218   2.815861   3.062094
    29  C    2.802061   2.687768   4.118574   4.260181   3.870358
    30  O    2.065460   3.854990   5.127073   5.024518   4.832816
    31  H    4.342735   3.399658   5.396811   5.818304   5.203996
    32  H    5.468191   2.451693   3.742517   3.120913   2.750372
    33  Cl   2.287667   6.586177   6.189338   5.492788   6.052888
    34  H    4.540353   8.819290   9.805861   9.198425   9.410017
    35  H    3.303281   8.038427   8.511793   7.621059   8.077504
    36  O    4.183404   7.695678   8.500769   7.302096   7.768883
    37  H    4.487139   7.462907   8.247424   6.934060   7.433426
    38  H    3.517472   2.395309   2.476681   3.140492   2.707927
    39  H    2.542019   3.924973   3.226953   2.804985   3.177835
    40  H    2.509194   3.572189   3.476739   2.418277   2.904496
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184586   0.000000
    23  C    1.525628   1.087344   0.000000
    24  H    2.181593   1.758408   1.086239   0.000000
    25  O    2.864121   4.165499   3.413866   2.945446   0.000000
    26  C    1.539033   2.871333   2.550279   2.801867   2.365964
    27  H    2.148226   3.123581   2.753133   3.747989   4.863721
    28  N    2.537906   2.860156   3.092093   3.425220   3.591968
    29  C    2.537600   3.514550   3.062018   2.733078   1.297660
    30  O    3.555096   3.982390   3.782810   3.303878   2.205657
    31  H    3.773013   4.831033   4.118847   3.452967   0.961113
    32  H    2.147358   1.745040   1.084499   1.751231   4.138686
    33  Cl   5.737821   5.507951   6.058294   6.208058   6.124588
    34  H    8.311979   7.716504   8.029356   7.423322   7.099382
    35  H    7.281440   6.421044   7.003074   6.696399   6.946112
    36  O    6.915361   5.393188   6.094339   5.708873   6.992418
    37  H    6.652543   4.913748   5.687114   5.370367   7.040146
    38  H    2.141875   3.851482   3.467374   3.775648   2.650619
    39  H    3.080812   3.609515   3.868997   4.339846   4.283102
    40  H    2.539781   2.145190   2.684233   3.167729   4.140415
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458887   0.000000
    28  N    1.473107   4.070568   0.000000
    29  C    1.508848   4.667251   2.406936   0.000000
    30  O    2.393296   5.674941   2.638901   1.215326   0.000000
    31  H    3.209256   5.786468   4.275695   1.869084   2.298911
    32  H    3.480492   2.533235   4.092201   4.018609   4.807972
    33  Cl   4.521593   7.064855   3.200908   4.851919   4.277776
    34  H    7.177965  10.267471   6.540212   6.285799   5.073775
    35  H    6.204209   8.955207   5.149505   5.820480   4.756482
    36  O    6.347412   8.399920   5.450840   6.003069   5.148367
    37  H    6.288880   7.969818   5.420733   6.080241   5.380582
    38  H    1.086292   3.679782   2.083875   2.074458   2.975584
    39  H    2.059079   4.239712   1.007438   3.163974   3.417917
    40  H    2.060763   3.783798   1.009324   3.022411   3.242826
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.828967   0.000000
    33  Cl   6.487778   7.068937   0.000000
    34  H    6.733365   9.013940   5.262397   0.000000
    35  H    6.918241   7.995628   3.320784   2.502348   0.000000
    36  O    6.999737   6.874580   4.928610   3.935011   2.690842
    37  H    7.128880   6.365781   5.283403   4.859593   3.522515
    38  H    3.500272   4.270306   4.775133   7.742750   6.820383
    39  H    5.001876   4.780540   2.968224   7.059416   5.518384
    40  H    4.833152   3.615889   3.508782   6.809236   5.222233
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960419   0.000000
    38  H    7.265450   7.267094   0.000000
    39  H    6.108170   6.106320   2.195095   0.000000
    40  H    5.095320   4.905308   2.843292   1.612045   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.16D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.711554    0.167050    0.065306
      2          6           0       -3.902152   -0.723998    0.477357
      3          6           0       -5.164313   -0.444639   -0.331333
      4          1           0       -5.406974    0.614070   -0.327945
      5          1           0       -5.999565   -0.978658    0.110570
      6          1           0       -5.064684   -0.768591   -1.360090
      7          6           0       -3.555074   -2.209673    0.483443
      8          1           0       -2.670793   -2.431804    1.074904
      9          1           0       -3.389075   -2.580514   -0.523894
     10          1           0       -4.375225   -2.776039    0.911598
     11          6           0       -1.993848   -0.234429   -1.207075
     12          8           0       -0.791137   -0.248196   -1.307755
     13          7           0       -1.702499    0.282992    1.133800
     14          1           0       -2.022326    0.955139    1.813817
     15          1           0       -1.612193   -0.595395    1.624643
     16         29           0        0.143790    0.787894    0.475980
     17          1           0        4.523260   -1.432444    0.009041
     18          1           0        5.417886    0.826189   -0.450654
     19          1           0        4.344679    0.988268   -1.835105
     20          6           0        4.873614    0.273578   -1.210421
     21          6           0        3.928999   -0.746189   -0.585925
     22          1           0        2.586149   -0.929148   -2.299312
     23          6           0        3.189031   -1.555715   -1.646423
     24          1           0        2.538776   -2.307788   -1.208851
     25          8           0        2.801667   -2.031748    1.711824
     26          6           0        2.975377   -0.063402    0.410584
     27          1           0        5.596595   -0.234347   -1.839726
     28          7           0        2.062523    0.926505   -0.186764
     29          6           0        2.136404   -1.050424    1.184233
     30          8           0        0.936362   -0.919933    1.325263
     31          1           0        2.219528   -2.606493    2.216326
     32          1           0        3.906393   -2.070025   -2.276514
     33         17           0       -0.336230    3.008630    0.208900
     34          1           0       -4.109969   -0.423476    1.502101
     35          1           0       -3.080895    1.170221   -0.129734
     36          8           0       -2.790591   -0.519223   -2.203892
     37          1           0       -2.274865   -0.724809   -2.987580
     38          1           0        3.576634    0.442412    1.160699
     39          1           0        2.392652    1.863769   -0.020985
     40          1           0        2.020523    0.817197   -1.189273
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5152412      0.1937340      0.1760237
 Leave Link  202 at Mon Jul 26 03:59:32 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.3333090076 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2767
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.58D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     187
 GePol: Fraction of low-weight points (<1% of avg)   =       6.76%
 GePol: Cavity surface area                          =    370.713 Ang**2
 GePol: Cavity volume                                =    401.494 Ang**3
 Leave Link  301 at Mon Jul 26 03:59:32 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.84D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Jul 26 03:59:34 2021, MaxMem=  4294967296 cpu:        35.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 03:59:34 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999972    0.007262   -0.001499    0.000650 Ang=   0.85 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76159291987    
 Leave Link  401 at Mon Jul 26 03:59:43 2021, MaxMem=  4294967296 cpu:       128.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22968867.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2741.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.79D-15 for   1916    379.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    671.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.08D-10 for   2335   1940.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.99D-15 for    512.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.14D-14 for   1976    668.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.67D-15 for   1366.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.72D-16 for   1665     65.
 E= -2905.10485829509    
 DIIS: error= 1.17D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10485829509     IErMin= 1 ErrMin= 1.17D-03
 ErrMax= 1.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 1.35D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.465 Goal=   None    Shift=    0.000
 GapD=    0.465 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.39D-03 MaxDP=4.82D-01              OVMax= 1.08D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.15D-03    CP:  1.03D+00
 E= -2905.10950676779     Delta-E=       -0.004648472696 Rises=F Damp=F
 DIIS: error= 3.08D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10950676779     IErMin= 2 ErrMin= 3.08D-04
 ErrMax= 3.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-04 BMatP= 1.35D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.08D-03
 Coeff-Com: -0.923D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.920D-01 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.76D-04 MaxDP=6.38D-02 DE=-4.65D-03 OVMax= 2.67D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.09D-04    CP:  1.04D+00  1.10D+00
 E= -2905.10963833816     Delta-E=       -0.000131570377 Rises=F Damp=F
 DIIS: error= 1.61D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10963833816     IErMin= 3 ErrMin= 1.61D-04
 ErrMax= 1.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 3.57D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03
 Coeff-Com: -0.571D-01 0.488D+00 0.569D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.570D-01 0.488D+00 0.569D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.89D-05 MaxDP=9.33D-03 DE=-1.32D-04 OVMax= 1.15D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.13D-05    CP:  1.04D+00  1.10D+00  8.93D-01
 E= -2905.10967170496     Delta-E=       -0.000033366801 Rises=F Damp=F
 DIIS: error= 7.62D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10967170496     IErMin= 4 ErrMin= 7.62D-05
 ErrMax= 7.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 1.78D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.555D-02 0.152D-03 0.189D+00 0.816D+00
 Coeff:     -0.555D-02 0.152D-03 0.189D+00 0.816D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=1.08D-03 DE=-3.34D-05 OVMax= 7.94D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.90D-06    CP:  1.04D+00  1.10D+00  9.56D-01  1.07D+00
 E= -2905.10967521075     Delta-E=       -0.000003505782 Rises=F Damp=F
 DIIS: error= 7.26D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10967521075     IErMin= 5 ErrMin= 7.26D-05
 ErrMax= 7.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-06 BMatP= 1.39D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.228D-02-0.492D-01 0.606D-01 0.495D+00 0.491D+00
 Coeff:      0.228D-02-0.492D-01 0.606D-01 0.495D+00 0.491D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.38D-06 MaxDP=6.46D-04 DE=-3.51D-06 OVMax= 4.44D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.48D-06    CP:  1.04D+00  1.10D+00  9.59D-01  1.08D+00  8.85D-01
 E= -2905.10967658760     Delta-E=       -0.000001376854 Rises=F Damp=F
 DIIS: error= 6.71D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10967658760     IErMin= 6 ErrMin= 6.71D-05
 ErrMax= 6.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-07 BMatP= 6.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-02-0.118D-01-0.122D-01 0.572D-02 0.115D+00 0.902D+00
 Coeff:      0.124D-02-0.118D-01-0.122D-01 0.572D-02 0.115D+00 0.902D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.23D-06 MaxDP=8.90D-04 DE=-1.38D-06 OVMax= 6.99D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.33D-06    CP:  1.04D+00  1.10D+00  9.61D-01  1.12D+00  1.01D+00
                    CP:  1.23D+00
 E= -2905.10967782081     Delta-E=       -0.000001233208 Rises=F Damp=F
 DIIS: error= 6.06D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10967782081     IErMin= 7 ErrMin= 6.06D-05
 ErrMax= 6.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-07 BMatP= 9.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.738D-03 0.240D-01-0.425D-01-0.296D+00-0.251D+00 0.437D+00
 Coeff-Com:  0.113D+01
 Coeff:     -0.738D-03 0.240D-01-0.425D-01-0.296D+00-0.251D+00 0.437D+00
 Coeff:      0.113D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.80D-06 MaxDP=4.35D-04 DE=-1.23D-06 OVMax= 1.13D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.35D-06    CP:  1.04D+00  1.10D+00  9.62D-01  1.14D+00  1.14D+00
                    CP:  1.80D+00  1.81D+00
 E= -2905.10967951324     Delta-E=       -0.000001692435 Rises=F Damp=F
 DIIS: error= 4.79D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10967951324     IErMin= 8 ErrMin= 4.79D-05
 ErrMax= 4.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-07 BMatP= 7.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-02 0.353D-01-0.111D-01-0.212D+00-0.343D+00-0.102D+01
 Coeff-Com:  0.734D+00 0.182D+01
 Coeff:     -0.239D-02 0.353D-01-0.111D-01-0.212D+00-0.343D+00-0.102D+01
 Coeff:      0.734D+00 0.182D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.44D-06 MaxDP=8.78D-04 DE=-1.69D-06 OVMax= 2.55D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.24D-06    CP:  1.04D+00  1.10D+00  9.62D-01  1.18D+00  1.39D+00
                    CP:  2.93D+00  3.00D+00  2.69D+00
 E= -2905.10968198376     Delta-E=       -0.000002470521 Rises=F Damp=F
 DIIS: error= 2.03D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10968198376     IErMin= 9 ErrMin= 2.03D-05
 ErrMax= 2.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 4.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-03-0.434D-02 0.181D-01 0.967D-01 0.602D-01-0.451D+00
 Coeff-Com: -0.384D+00 0.354D+00 0.131D+01
 Coeff:     -0.134D-03-0.434D-02 0.181D-01 0.967D-01 0.602D-01-0.451D+00
 Coeff:     -0.384D+00 0.354D+00 0.131D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.22D-06 MaxDP=5.01D-04 DE=-2.47D-06 OVMax= 1.58D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.14D-06    CP:  1.04D+00  1.10D+00  9.66D-01  1.20D+00  1.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.06D+00
 E= -2905.10968254403     Delta-E=       -0.000000560268 Rises=F Damp=F
 DIIS: error= 6.32D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10968254403     IErMin=10 ErrMin= 6.32D-06
 ErrMax= 6.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 1.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.294D-03-0.680D-02 0.840D-02 0.656D-01 0.733D-01-0.207D-01
 Coeff-Com: -0.251D+00-0.133D+00 0.499D+00 0.765D+00
 Coeff:      0.294D-03-0.680D-02 0.840D-02 0.656D-01 0.733D-01-0.207D-01
 Coeff:     -0.251D+00-0.133D+00 0.499D+00 0.765D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.80D-07 MaxDP=9.93D-05 DE=-5.60D-07 OVMax= 2.53D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.30D-07    CP:  1.04D+00  1.10D+00  9.66D-01  1.20D+00  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.24D+00  1.17D+00
 E= -2905.10968256777     Delta-E=       -0.000000023740 Rises=F Damp=F
 DIIS: error= 4.08D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10968256777     IErMin=11 ErrMin= 4.08D-06
 ErrMax= 4.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 1.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.809D-04-0.827D-03-0.647D-03-0.582D-03 0.912D-02 0.532D-01
 Coeff-Com:  0.951D-02-0.793D-01-0.860D-01 0.158D+00 0.938D+00
 Coeff:      0.809D-04-0.827D-03-0.647D-03-0.582D-03 0.912D-02 0.532D-01
 Coeff:      0.951D-02-0.793D-01-0.860D-01 0.158D+00 0.938D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.20D-07 MaxDP=3.42D-05 DE=-2.37D-08 OVMax= 4.60D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.07D-07    CP:  1.04D+00  1.10D+00  9.65D-01  1.20D+00  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00  1.18D+00
                    CP:  1.31D+00
 E= -2905.10968257352     Delta-E=       -0.000000005746 Rises=F Damp=F
 DIIS: error= 3.40D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10968257352     IErMin=12 ErrMin= 3.40D-06
 ErrMax= 3.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 4.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.629D-04 0.158D-02-0.214D-02-0.166D-01-0.152D-01 0.885D-02
 Coeff-Com:  0.674D-01 0.198D-01-0.137D+00-0.159D+00 0.154D+00 0.108D+01
 Coeff:     -0.629D-04 0.158D-02-0.214D-02-0.166D-01-0.152D-01 0.885D-02
 Coeff:      0.674D-01 0.198D-01-0.137D+00-0.159D+00 0.154D+00 0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.87D-07 MaxDP=4.68D-05 DE=-5.75D-09 OVMax= 3.82D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  1.04D+00  1.10D+00  9.66D-01  1.20D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.32D+00  1.16D+00
                    CP:  1.49D+00  1.75D+00
 E= -2905.10968257821     Delta-E=       -0.000000004692 Rises=F Damp=F
 DIIS: error= 2.92D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10968257821     IErMin=13 ErrMin= 2.92D-06
 ErrMax= 2.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 2.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.611D-04 0.602D-03 0.531D-03 0.114D-02-0.682D-02-0.426D-01
 Coeff-Com: -0.126D-01 0.662D-01 0.704D-01-0.112D+00-0.748D+00-0.113D-01
 Coeff-Com:  0.179D+01
 Coeff:     -0.611D-04 0.602D-03 0.531D-03 0.114D-02-0.682D-02-0.426D-01
 Coeff:     -0.126D-01 0.662D-01 0.704D-01-0.112D+00-0.748D+00-0.113D-01
 Coeff:      0.179D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.36D-07 MaxDP=8.22D-05 DE=-4.69D-09 OVMax= 6.91D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  1.04D+00  1.10D+00  9.65D-01  1.20D+00  1.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.13D+00
                    CP:  1.81D+00  3.00D+00  2.14D+00
 E= -2905.10968258513     Delta-E=       -0.000000006916 Rises=F Damp=F
 DIIS: error= 2.06D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10968258513     IErMin=14 ErrMin= 2.06D-06
 ErrMax= 2.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-10 BMatP= 1.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.597D-04-0.168D-02 0.237D-02 0.190D-01 0.150D-01-0.113D-01
 Coeff-Com: -0.845D-01-0.848D-02 0.164D+00 0.157D+00-0.305D+00-0.122D+01
 Coeff-Com:  0.307D+00 0.197D+01
 Coeff:      0.597D-04-0.168D-02 0.237D-02 0.190D-01 0.150D-01-0.113D-01
 Coeff:     -0.845D-01-0.848D-02 0.164D+00 0.157D+00-0.305D+00-0.122D+01
 Coeff:      0.307D+00 0.197D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.23D-07 MaxDP=1.11D-04 DE=-6.92D-09 OVMax= 1.10D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.40D-07    CP:  1.04D+00  1.10D+00  9.64D-01  1.20D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.09D+00
                    CP:  2.14D+00  3.00D+00  3.00D+00  2.43D+00
 E= -2905.10968259145     Delta-E=       -0.000000006322 Rises=F Damp=F
 DIIS: error= 6.72D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10968259145     IErMin=15 ErrMin= 6.72D-07
 ErrMax= 6.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 9.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.387D-04-0.748D-03 0.614D-03 0.613D-02 0.708D-02 0.983D-02
 Coeff-Com: -0.257D-01-0.226D-01 0.348D-01 0.800D-01 0.116D+00-0.413D+00
 Coeff-Com: -0.433D+00 0.669D+00 0.971D+00
 Coeff:      0.387D-04-0.748D-03 0.614D-03 0.613D-02 0.708D-02 0.983D-02
 Coeff:     -0.257D-01-0.226D-01 0.348D-01 0.800D-01 0.116D+00-0.413D+00
 Coeff:     -0.433D+00 0.669D+00 0.971D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.10D-07 MaxDP=3.47D-05 DE=-6.32D-09 OVMax= 4.14D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.49D-08    CP:  1.04D+00  1.10D+00  9.64D-01  1.20D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.08D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
 E= -2905.10968259229     Delta-E=       -0.000000000841 Rises=F Damp=F
 DIIS: error= 1.94D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10968259229     IErMin=16 ErrMin= 1.94D-07
 ErrMax= 1.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-11 BMatP= 2.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-05 0.179D-03-0.441D-03-0.276D-02-0.185D-02 0.807D-02
 Coeff-Com:  0.114D-01-0.539D-02-0.307D-01-0.125D-01 0.131D+00 0.174D+00
 Coeff-Com: -0.259D+00-0.276D+00 0.386D+00 0.879D+00
 Coeff:     -0.195D-05 0.179D-03-0.441D-03-0.276D-02-0.185D-02 0.807D-02
 Coeff:      0.114D-01-0.539D-02-0.307D-01-0.125D-01 0.131D+00 0.174D+00
 Coeff:     -0.259D+00-0.276D+00 0.386D+00 0.879D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.72D-08 MaxDP=1.62D-05 DE=-8.41D-10 OVMax= 1.31D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.80D-08    CP:  1.04D+00  1.10D+00  9.64D-01  1.20D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.08D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.31D+00
 E= -2905.10968259225     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 5.91D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2905.10968259229     IErMin=17 ErrMin= 5.91D-08
 ErrMax= 5.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 5.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.779D-05 0.226D-03-0.356D-03-0.250D-02-0.250D-02 0.345D-02
 Coeff-Com:  0.946D-02 0.157D-02-0.225D-01-0.200D-01 0.500D-01 0.164D+00
 Coeff-Com: -0.659D-01-0.253D+00 0.314D-01 0.427D+00 0.680D+00
 Coeff:     -0.779D-05 0.226D-03-0.356D-03-0.250D-02-0.250D-02 0.345D-02
 Coeff:      0.946D-02 0.157D-02-0.225D-01-0.200D-01 0.500D-01 0.164D+00
 Coeff:     -0.659D-01-0.253D+00 0.314D-01 0.427D+00 0.680D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.10D-08 MaxDP=1.10D-05 DE= 3.73D-11 OVMax= 2.45D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.28D-08    CP:  1.04D+00  1.10D+00  9.64D-01  1.20D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.09D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.39D+00  1.28D+00
 E= -2905.10968259229     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 3.74D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2905.10968259229     IErMin=18 ErrMin= 3.74D-08
 ErrMax= 3.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 1.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-05 0.856D-05 0.853D-05 0.856D-04-0.306D-03-0.439D-03
 Coeff-Com: -0.988D-03 0.177D-02 0.141D-02-0.122D-02-0.159D-01-0.213D-02
 Coeff-Com:  0.405D-01 0.917D-02-0.862D-01-0.122D+00 0.138D+00 0.104D+01
 Coeff:     -0.107D-05 0.856D-05 0.853D-05 0.856D-04-0.306D-03-0.439D-03
 Coeff:     -0.988D-03 0.177D-02 0.141D-02-0.122D-02-0.159D-01-0.213D-02
 Coeff:      0.405D-01 0.917D-02-0.862D-01-0.122D+00 0.138D+00 0.104D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=5.96D-06 DE=-3.64D-11 OVMax= 9.06D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.02D-09    CP:  1.04D+00  1.10D+00  9.64D-01  1.20D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.09D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.44D+00  1.44D+00  1.46D+00
 E= -2905.10968259237     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 3.14D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10968259237     IErMin=19 ErrMin= 3.14D-08
 ErrMax= 3.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-13 BMatP= 2.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.709D-06-0.286D-04 0.526D-04 0.374D-03 0.282D-03-0.679D-03
 Coeff-Com: -0.156D-02 0.276D-03 0.366D-02 0.225D-02-0.125D-01-0.247D-01
 Coeff-Com:  0.218D-01 0.401D-01-0.273D-01-0.953D-01-0.678D-01 0.329D+00
 Coeff-Com:  0.832D+00
 Coeff:      0.709D-06-0.286D-04 0.526D-04 0.374D-03 0.282D-03-0.679D-03
 Coeff:     -0.156D-02 0.276D-03 0.366D-02 0.225D-02-0.125D-01-0.247D-01
 Coeff:      0.218D-01 0.401D-01-0.273D-01-0.953D-01-0.678D-01 0.329D+00
 Coeff:      0.832D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.48D-09 MaxDP=7.91D-07 DE=-8.09D-11 OVMax= 3.56D-07

 Error on total polarization charges =  0.01682
 SCF Done:  E(UBHandHLYP) =  -2905.10968259     A.U. after   19 cycles
            NFock= 19  Conv=0.35D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900718804733D+03 PE=-1.120698398908D+04 EE= 3.234822192749D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 04:10:37 2021, MaxMem=  4294967296 cpu:      9779.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12904183D+03


 **** Warning!!: The largest beta MO coefficient is  0.12945372D+03

 Leave Link  801 at Mon Jul 26 04:10:37 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Jul 26 04:10:41 2021, MaxMem=  4294967296 cpu:        53.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 04:10:41 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 04:26:47 2021, MaxMem=  4294967296 cpu:     14418.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 2.73D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.76D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.36D-01 1.72D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.00D-03 7.16D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.17D-05 7.94D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.65D-07 5.16D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.92D-09 4.93D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.40D-11 4.53D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.98D-13 4.11D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.12D-14 4.45D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.36D-16 1.82D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   867 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 05:50:04 2021, MaxMem=  4294967296 cpu:     79406.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Mon Jul 26 05:50:24 2021, MaxMem=  4294967296 cpu:       297.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 05:50:24 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 06:00:22 2021, MaxMem=  4294967296 cpu:      9539.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.18610191D+00-3.05952395D+00 9.38054645D-01
 Polarizability= 2.39219838D+02-2.23238123D+00 2.12934444D+02
                -2.53896199D+00-3.61964792D+00 1.97362920D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000003679    0.000009064    0.000013371
      2        6          -0.000003978    0.000006145    0.000001142
      3        6           0.000001690    0.000007478    0.000003567
      4        1           0.000002473    0.000000380    0.000001355
      5        1          -0.000001350    0.000007067   -0.000005213
      6        1          -0.000000015    0.000010968    0.000000939
      7        6          -0.000010610    0.000007405   -0.000019155
      8        1           0.000004970    0.000033032    0.000012299
      9        1          -0.000001469    0.000007070   -0.000012235
     10        1          -0.000000417    0.000002232   -0.000015190
     11        6          -0.000014454   -0.000017132    0.000022566
     12        8           0.000009643   -0.000011668    0.000036880
     13        7           0.000024770   -0.000014704   -0.000050396
     14        1          -0.000009686   -0.000006303   -0.000010741
     15        1           0.000007414   -0.000015208   -0.000001361
     16       29          -0.000032893   -0.000103029   -0.000015031
     17        1           0.000011655   -0.000000902   -0.000012182
     18        1           0.000015120   -0.000027956    0.000037924
     19        1           0.000004938   -0.000003194   -0.000013425
     20        6           0.000028077    0.000005386    0.000049485
     21        6           0.000013410    0.000009338   -0.000007372
     22        1           0.000046143   -0.000069510   -0.000060456
     23        6           0.000000196    0.000029667    0.000032703
     24        1           0.000063094    0.000017363   -0.000031457
     25        8          -0.000015525   -0.000000006   -0.000020829
     26        6          -0.000060926    0.000013837   -0.000075573
     27        1          -0.000013543   -0.000004404    0.000008943
     28        7           0.000062434   -0.000099939    0.000187887
     29        6          -0.000140487   -0.000039431    0.000028649
     30        8          -0.000005917    0.000118033   -0.000036149
     31        1          -0.000015619   -0.000005739   -0.000002206
     32        1           0.000001310    0.000005361   -0.000006587
     33       17          -0.000006009    0.000030026    0.000017271
     34        1           0.000010117   -0.000006472   -0.000018082
     35        1           0.000006291    0.000000057    0.000017690
     36        8           0.000005846    0.000010288    0.000007241
     37        1          -0.000006021    0.000014829   -0.000007187
     38        1          -0.000008885    0.000004573   -0.000041493
     39        1           0.000028665    0.000018698   -0.000076436
     40        1          -0.000004132    0.000057298    0.000058844
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000187887 RMS     0.000036664
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 06:00:22 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000513863 RMS     0.000087210
 Search for a local minimum.
 Step number  15 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .87210D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.56D-06 DEPred=-4.70D-05 R=-9.72D-02
 Trust test=-9.72D-02 RLast= 3.18D-01 DXMaxT set to 4.17D-01
 ITU= -1  0  0  1  1  1  0 -1  0  1  1  1  0 -1  0
     Eigenvalues ---    0.00044   0.00140   0.00178   0.00193   0.00230
     Eigenvalues ---    0.00275   0.00299   0.00331   0.00611   0.00782
     Eigenvalues ---    0.01016   0.01079   0.01933   0.01981   0.02104
     Eigenvalues ---    0.02613   0.03548   0.03658   0.03798   0.03885
     Eigenvalues ---    0.04002   0.04230   0.04346   0.04495   0.04588
     Eigenvalues ---    0.04627   0.04645   0.04700   0.04743   0.04784
     Eigenvalues ---    0.04850   0.04854   0.04898   0.04925   0.04967
     Eigenvalues ---    0.05018   0.05064   0.05235   0.05327   0.05897
     Eigenvalues ---    0.05947   0.06103   0.06272   0.06878   0.07954
     Eigenvalues ---    0.08892   0.09172   0.10355   0.11005   0.11571
     Eigenvalues ---    0.12640   0.12646   0.12914   0.12974   0.13434
     Eigenvalues ---    0.13620   0.14197   0.14334   0.15263   0.15362
     Eigenvalues ---    0.15545   0.15608   0.16106   0.16137   0.17164
     Eigenvalues ---    0.18063   0.19054   0.19137   0.19782   0.20298
     Eigenvalues ---    0.20642   0.21118   0.25452   0.25681   0.26026
     Eigenvalues ---    0.27225   0.27377   0.28148   0.30575   0.30612
     Eigenvalues ---    0.31610   0.32114   0.34297   0.34702   0.34877
     Eigenvalues ---    0.34887   0.35012   0.35043   0.35188   0.35231
     Eigenvalues ---    0.35296   0.35391   0.35506   0.35656   0.35859
     Eigenvalues ---    0.36104   0.36152   0.36161   0.36243   0.36327
     Eigenvalues ---    0.38392   0.42285   0.46873   0.47147   0.47619
     Eigenvalues ---    0.47972   0.48417   0.51889   0.55039   0.55320
     Eigenvalues ---    0.73411   0.85725   0.88847   1.44543
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13
 RFO step:  Lambda=-3.66561021D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  4.44D-04 SmlDif=  1.00D-05
 RMS Error=  0.3806909880D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.90906    0.20194   -0.11100
 Iteration  1 RMS(Cart)=  0.02926847 RMS(Int)=  0.00013349
 Iteration  2 RMS(Cart)=  0.00032481 RMS(Int)=  0.00001033
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00001033
 ITry= 1 IFail=0 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 4.17D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91611  -0.00002  -0.00002   0.00008   0.00006   2.91616
    R2        2.86295  -0.00006   0.00007  -0.00011  -0.00004   2.86291
    R3        2.78586  -0.00008  -0.00009  -0.00016  -0.00026   2.78561
    R4        2.05347   0.00000   0.00000  -0.00004  -0.00005   2.05343
    R5        2.88149  -0.00001  -0.00002  -0.00009  -0.00011   2.88138
    R6        2.88314  -0.00002  -0.00001   0.00000  -0.00002   2.88312
    R7        2.05590  -0.00001   0.00002  -0.00005  -0.00003   2.05587
    R8        2.05256   0.00000   0.00000  -0.00001  -0.00001   2.05254
    R9        2.05112   0.00000   0.00000   0.00001   0.00002   2.05113
   R10        2.04686   0.00000   0.00001  -0.00002  -0.00001   2.04685
   R11        2.05374   0.00000   0.00001  -0.00001   0.00000   2.05374
   R12        2.05260   0.00000  -0.00001   0.00002   0.00002   2.05262
   R13        2.04993   0.00000  -0.00001   0.00000   0.00000   2.04992
   R14        2.28089   0.00000   0.00001  -0.00018  -0.00016   2.28073
   R15        2.47081   0.00001   0.00000   0.00025   0.00025   2.47107
   R16        1.90525  -0.00001   0.00000  -0.00003  -0.00003   1.90522
   R17        1.90913   0.00001   0.00000   0.00000   0.00000   1.90913
   R18        3.82474  -0.00001  -0.00005   0.00042   0.00036   3.82510
   R19        3.84501   0.00004  -0.00035   0.00179   0.00144   3.84646
   R20        4.32306   0.00004   0.00016   0.00004   0.00019   4.32325
   R21        2.05109   0.00000   0.00001   0.00003   0.00004   2.05113
   R22        2.05177   0.00003   0.00006   0.00001   0.00007   2.05184
   R23        2.05345   0.00000  -0.00002   0.00000  -0.00002   2.05343
   R24        2.87972   0.00001   0.00005  -0.00001   0.00005   2.87977
   R25        2.04991  -0.00001   0.00000  -0.00003  -0.00002   2.04988
   R26        2.88302   0.00001  -0.00026   0.00008  -0.00017   2.88284
   R27        2.90835   0.00014  -0.00036  -0.00022  -0.00058   2.90777
   R28        2.05478  -0.00008  -0.00004  -0.00007  -0.00011   2.05468
   R29        2.05269  -0.00005  -0.00004  -0.00012  -0.00016   2.05254
   R30        2.04941   0.00001   0.00003   0.00003   0.00006   2.04947
   R31        2.45222  -0.00002  -0.00007  -0.00014  -0.00021   2.45201
   R32        1.81624   0.00001   0.00001   0.00004   0.00004   1.81629
   R33        2.78377  -0.00012  -0.00009  -0.00034  -0.00042   2.78334
   R34        2.85131   0.00000   0.00012   0.00007   0.00020   2.85151
   R35        2.05279  -0.00004   0.00035  -0.00011   0.00024   2.05303
   R36        1.90378  -0.00003   0.00004  -0.00016  -0.00012   1.90367
   R37        1.90735  -0.00001   0.00016   0.00002   0.00019   1.90753
   R38        2.29663   0.00000   0.00000  -0.00001   0.00000   2.29663
   R39        1.81493   0.00000  -0.00001  -0.00001  -0.00002   1.81491
    A1        2.02277   0.00003   0.00014  -0.00025  -0.00011   2.02266
    A2        1.96057  -0.00006  -0.00007  -0.00061  -0.00068   1.95989
    A3        1.89521   0.00001   0.00003   0.00018   0.00021   1.89542
    A4        1.88105   0.00000   0.00002   0.00018   0.00021   1.88126
    A5        1.82856   0.00000  -0.00010   0.00030   0.00020   1.82876
    A6        1.86516   0.00002  -0.00004   0.00031   0.00026   1.86542
    A7        1.97277   0.00003  -0.00001   0.00048   0.00047   1.97324
    A8        1.96907  -0.00005  -0.00003  -0.00036  -0.00039   1.96868
    A9        1.81253   0.00000   0.00000  -0.00019  -0.00019   1.81234
   A10        1.94854   0.00002   0.00006   0.00014   0.00019   1.94873
   A11        1.86588  -0.00001   0.00002   0.00006   0.00008   1.86596
   A12        1.88461   0.00000  -0.00004  -0.00016  -0.00020   1.88441
   A13        1.94105   0.00000  -0.00003   0.00001  -0.00002   1.94103
   A14        1.90807   0.00000   0.00003  -0.00007  -0.00004   1.90803
   A15        1.95281   0.00000   0.00000   0.00004   0.00003   1.95284
   A16        1.88217   0.00000  -0.00002   0.00003   0.00000   1.88218
   A17        1.89129   0.00000   0.00001   0.00000   0.00001   1.89130
   A18        1.88633   0.00000   0.00002  -0.00001   0.00001   1.88634
   A19        1.96741  -0.00006  -0.00004  -0.00040  -0.00044   1.96697
   A20        1.94285   0.00002  -0.00003   0.00017   0.00014   1.94299
   A21        1.91558   0.00002   0.00003   0.00019   0.00022   1.91580
   A22        1.88661   0.00002   0.00000   0.00004   0.00004   1.88664
   A23        1.86885   0.00002   0.00005  -0.00004   0.00001   1.86885
   A24        1.87899  -0.00001   0.00001   0.00004   0.00005   1.87904
   A25        2.14734  -0.00005   0.00008   0.00024   0.00031   2.14765
   A26        1.99252   0.00001  -0.00006  -0.00032  -0.00038   1.99214
   A27        2.14257   0.00004  -0.00002   0.00010   0.00008   2.14265
   A28        1.90092  -0.00008   0.00003  -0.00026  -0.00019   1.90073
   A29        1.92298  -0.00006   0.00008  -0.00017  -0.00010   1.92287
   A30        1.99153   0.00014  -0.00008   0.00201   0.00195   1.99348
   A31        1.85490   0.00006   0.00022  -0.00018   0.00003   1.85493
   A32        1.92014  -0.00003  -0.00042   0.00023  -0.00020   1.91994
   A33        1.86844  -0.00003   0.00018  -0.00180  -0.00163   1.86681
   A34        1.65961   0.00005  -0.00074   0.00080   0.00007   1.65968
   A35        1.66465   0.00003  -0.00006  -0.00039  -0.00043   1.66421
   A36        1.88760   0.00002   0.00010   0.00033   0.00043   1.88803
   A37        1.94396  -0.00002   0.00005   0.00010   0.00015   1.94411
   A38        1.88617   0.00001  -0.00008   0.00008   0.00000   1.88617
   A39        1.95410   0.00001  -0.00013  -0.00050  -0.00063   1.95347
   A40        1.87431  -0.00001  -0.00001  -0.00001  -0.00002   1.87429
   A41        1.91510  -0.00001   0.00007   0.00001   0.00008   1.91518
   A42        1.88426   0.00004  -0.00008   0.00008   0.00000   1.88426
   A43        1.88715  -0.00008  -0.00006  -0.00017  -0.00023   1.88691
   A44        1.83882  -0.00003  -0.00010   0.00014   0.00004   1.83886
   A45        1.95075  -0.00002  -0.00042   0.00028  -0.00013   1.95061
   A46        1.93109  -0.00013  -0.00039  -0.00012  -0.00051   1.93058
   A47        1.96596   0.00021   0.00103  -0.00021   0.00082   1.96678
   A48        1.96118   0.00011  -0.00033   0.00064   0.00032   1.96150
   A49        1.95812   0.00000   0.00023  -0.00042  -0.00019   1.95793
   A50        1.91206  -0.00002  -0.00006  -0.00002  -0.00008   1.91197
   A51        1.88487  -0.00002   0.00040   0.00010   0.00050   1.88537
   A52        1.86625  -0.00005  -0.00019  -0.00020  -0.00039   1.86585
   A53        1.87724  -0.00002  -0.00006  -0.00012  -0.00018   1.87707
   A54        1.93384  -0.00002  -0.00003   0.00003  -0.00001   1.93383
   A55        2.00373   0.00039   0.00148   0.00019   0.00166   2.00539
   A56        1.96743   0.00016   0.00273   0.00068   0.00340   1.97083
   A57        1.88676  -0.00022  -0.00080   0.00014  -0.00066   1.88610
   A58        1.87857  -0.00047  -0.00072  -0.00004  -0.00078   1.87779
   A59        1.88609  -0.00003  -0.00142  -0.00067  -0.00209   1.88401
   A60        1.83206   0.00014  -0.00170  -0.00041  -0.00211   1.82995
   A61        1.98942  -0.00051  -0.00177   0.00029  -0.00150   1.98792
   A62        1.89525   0.00011   0.00034   0.00172   0.00206   1.89731
   A63        1.85137   0.00020   0.00122  -0.00098   0.00025   1.85162
   A64        1.93412   0.00025  -0.00016   0.00016  -0.00005   1.93407
   A65        1.93454   0.00013   0.00018  -0.00038  -0.00017   1.93437
   A66        1.85234  -0.00016   0.00042  -0.00091  -0.00048   1.85186
   A67        2.00214   0.00013   0.00062   0.00039   0.00101   2.00315
   A68        2.14151   0.00008   0.00011  -0.00002   0.00009   2.14160
   A69        2.13922  -0.00020  -0.00077  -0.00039  -0.00116   2.13806
   A70        1.91931   0.00003  -0.00009   0.00018   0.00009   1.91940
   A71        3.32426   0.00008  -0.00080   0.00041  -0.00037   3.32389
   A72        3.16532  -0.00040  -0.00478  -0.00445  -0.00927   3.15605
    D1       -1.35705  -0.00003  -0.00059   0.00112   0.00053  -1.35652
    D2        0.87445   0.00000  -0.00055   0.00141   0.00087   0.87531
    D3        2.91052  -0.00003  -0.00061   0.00094   0.00033   2.91084
    D4        2.75328   0.00000  -0.00068   0.00160   0.00093   2.75421
    D5       -1.29840   0.00003  -0.00064   0.00190   0.00126  -1.29714
    D6        0.73767   0.00000  -0.00070   0.00142   0.00072   0.73839
    D7        0.69426   0.00001  -0.00060   0.00148   0.00087   0.69513
    D8        2.92576   0.00003  -0.00056   0.00177   0.00121   2.92697
    D9       -1.32136   0.00000  -0.00062   0.00129   0.00067  -1.32069
   D10       -2.38113   0.00004  -0.00002   0.00184   0.00182  -2.37931
   D11        0.80120   0.00003   0.00004   0.00162   0.00166   0.80286
   D12       -0.16780  -0.00002   0.00002   0.00098   0.00100  -0.16681
   D13        3.01453  -0.00003   0.00008   0.00076   0.00083   3.01536
   D14        1.81408   0.00000  -0.00007   0.00155   0.00148   1.81556
   D15       -1.28677  -0.00001  -0.00001   0.00132   0.00131  -1.28546
   D16       -1.38335   0.00001  -0.00065  -0.00270  -0.00334  -1.38668
   D17        0.64483   0.00000  -0.00032  -0.00315  -0.00347   0.64137
   D18        2.74702   0.00001  -0.00007  -0.00422  -0.00431   2.74271
   D19        2.65066   0.00001  -0.00080  -0.00206  -0.00285   2.64781
   D20       -1.60434   0.00000  -0.00047  -0.00252  -0.00298  -1.60733
   D21        0.49784   0.00002  -0.00023  -0.00358  -0.00382   0.49402
   D22        0.69338   0.00000  -0.00068  -0.00263  -0.00330   0.69008
   D23        2.72157  -0.00001  -0.00035  -0.00309  -0.00343   2.71813
   D24       -1.45943   0.00001  -0.00010  -0.00416  -0.00427  -1.46371
   D25       -0.90313  -0.00001  -0.00038   0.00091   0.00052  -0.90260
   D26       -2.97957  -0.00001  -0.00035   0.00091   0.00056  -2.97902
   D27        1.21467  -0.00001  -0.00040   0.00095   0.00055   1.21521
   D28        3.13788   0.00001  -0.00038   0.00088   0.00050   3.13838
   D29        1.06143   0.00001  -0.00035   0.00088   0.00053   1.06197
   D30       -1.02751   0.00001  -0.00039   0.00092   0.00052  -1.02699
   D31        1.08038   0.00000  -0.00037   0.00096   0.00059   1.08097
   D32       -0.99606   0.00000  -0.00034   0.00096   0.00062  -0.99544
   D33       -3.08501   0.00000  -0.00039   0.00100   0.00061  -3.08440
   D34        0.92119  -0.00002  -0.00036  -0.00019  -0.00055   0.92064
   D35       -1.20219  -0.00001  -0.00030  -0.00008  -0.00038  -1.20257
   D36        3.00257  -0.00003  -0.00031  -0.00036  -0.00067   3.00189
   D37       -3.11785   0.00000  -0.00036   0.00029  -0.00006  -3.11791
   D38        1.04196   0.00001  -0.00030   0.00040   0.00010   1.04206
   D39       -1.03647   0.00000  -0.00031   0.00012  -0.00019  -1.03666
   D40       -1.07162   0.00001  -0.00032   0.00034   0.00002  -1.07161
   D41        3.08818   0.00001  -0.00026   0.00045   0.00018   3.08837
   D42        1.00975   0.00000  -0.00028   0.00017  -0.00011   1.00964
   D43        3.09568   0.00001  -0.00030   0.00068   0.00038   3.09606
   D44       -0.00530   0.00000  -0.00024   0.00045   0.00021  -0.00509
   D45        1.36238  -0.00002  -0.00092  -0.00013  -0.00104   1.36134
   D46       -0.77999   0.00001  -0.00059  -0.00142  -0.00205  -0.78204
   D47       -2.78841  -0.00002  -0.00074  -0.00035  -0.00110  -2.78950
   D48       -2.23095  -0.00003  -0.01331   0.01108  -0.00223  -2.23318
   D49        1.87691   0.00010  -0.01087   0.01168   0.00076   1.87767
   D50       -0.14525   0.00001  -0.01261   0.01109  -0.00155  -0.14680
   D51        1.84520  -0.00009  -0.01333   0.00881  -0.00445   1.84075
   D52       -0.33012   0.00004  -0.01088   0.00941  -0.00146  -0.33158
   D53       -2.35227  -0.00005  -0.01262   0.00882  -0.00377  -2.35604
   D54       -0.15127  -0.00002  -0.01229   0.01124  -0.00101  -0.15228
   D55       -2.32659   0.00012  -0.00984   0.01183   0.00197  -2.32462
   D56        1.93444   0.00003  -0.01158   0.01125  -0.00033   1.93411
   D57        2.62650   0.00006  -0.01144   0.01205   0.00059   2.62708
   D58        0.46127   0.00001  -0.01018   0.01032   0.00014   0.46142
   D59       -1.52321   0.00004  -0.01144   0.01106  -0.00038  -1.52359
   D60       -1.03969   0.00000  -0.00082   0.00031  -0.00051  -1.04020
   D61       -3.11297   0.00009  -0.00045   0.00030  -0.00014  -3.11311
   D62        0.96413  -0.00008  -0.00119   0.00046  -0.00073   0.96340
   D63        3.12748  -0.00001  -0.00089   0.00016  -0.00073   3.12675
   D64        1.05420   0.00007  -0.00052   0.00015  -0.00036   1.05384
   D65       -1.15189  -0.00009  -0.00126   0.00031  -0.00095  -1.15284
   D66        1.04808   0.00000  -0.00084   0.00048  -0.00036   1.04772
   D67       -1.02520   0.00008  -0.00047   0.00048   0.00001  -1.02519
   D68        3.05190  -0.00008  -0.00121   0.00064  -0.00058   3.05132
   D69       -3.11915   0.00003   0.00109  -0.00018   0.00091  -3.11824
   D70        1.03622  -0.00002   0.00063  -0.00046   0.00017   1.03639
   D71       -1.04738   0.00003   0.00060  -0.00003   0.00056  -1.04682
   D72       -1.04758   0.00002   0.00070  -0.00002   0.00069  -1.04690
   D73        3.10779  -0.00003   0.00024  -0.00030  -0.00006   3.10773
   D74        1.02418   0.00001   0.00021   0.00013   0.00034   1.02452
   D75        1.13936  -0.00001   0.00066  -0.00012   0.00054   1.13990
   D76       -0.98846  -0.00005   0.00020  -0.00041  -0.00020  -0.98866
   D77       -3.07206  -0.00001   0.00017   0.00002   0.00019  -3.07186
   D78        3.13964   0.00006   0.00054  -0.00267  -0.00214   3.13750
   D79       -0.98392  -0.00013   0.00300  -0.00201   0.00100  -0.98292
   D80        1.03307  -0.00001   0.00197  -0.00204  -0.00006   1.03301
   D81        1.10747   0.00009   0.00089  -0.00279  -0.00191   1.10556
   D82       -3.01609  -0.00010   0.00335  -0.00212   0.00123  -3.01486
   D83       -0.99910   0.00003   0.00232  -0.00215   0.00016  -0.99893
   D84       -1.09013   0.00006   0.00095  -0.00291  -0.00196  -1.09209
   D85        1.06950  -0.00013   0.00341  -0.00224   0.00118   1.07068
   D86        3.08650   0.00000   0.00239  -0.00227   0.00011   3.08661
   D87        3.10554   0.00000  -0.00197  -0.00191  -0.00388   3.10166
   D88       -0.00995  -0.00001  -0.00021  -0.00109  -0.00130  -0.01125
   D89        2.36994   0.00013   0.02358   0.00021   0.02380   2.39374
   D90       -1.76909   0.00009   0.02256   0.00282   0.02537  -1.74372
   D91        0.28284   0.00013   0.02309   0.00156   0.02464   0.30748
   D92        0.16377   0.00001   0.01948  -0.00080   0.01870   0.18247
   D93        2.30793  -0.00003   0.01846   0.00182   0.02027   2.32819
   D94       -1.92333   0.00001   0.01899   0.00055   0.01953  -1.90379
   D95       -1.80632   0.00009   0.02249   0.00002   0.02252  -1.78380
   D96        0.33783   0.00005   0.02146   0.00263   0.02409   0.36192
   D97        2.38977   0.00009   0.02199   0.00137   0.02335   2.41312
   D98        0.85249  -0.00012  -0.01449  -0.00232  -0.01681   0.83568
   D99       -2.31517  -0.00010  -0.01624  -0.00312  -0.01936  -2.33453
   D100       3.07986   0.00015  -0.01116  -0.00161  -0.01277   3.06708
   D101      -0.08780   0.00017  -0.01291  -0.00241  -0.01532  -0.10313
   D102      -1.19709  -0.00003  -0.01390  -0.00258  -0.01649  -1.21358
   D103       1.91843  -0.00001  -0.01565  -0.00339  -0.01904   1.89940
         Item               Value     Threshold  Converged?
 Maximum Force            0.000514     0.000450     NO 
 RMS     Force            0.000087     0.000300     YES
 Maximum Displacement     0.124436     0.001800     NO 
 RMS     Displacement     0.029242     0.001200     NO 
 Predicted change in Energy=-1.184608D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 06:00:23 2021, MaxMem=  4294967296 cpu:        12.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.802413    0.156842    0.452281
      2          6           0       -3.983999   -0.828094    0.329312
      3          6           0       -5.271164   -0.160704   -0.142584
      4          1           0       -5.507062    0.709980    0.462399
      5          1           0       -6.094137   -0.862402   -0.050637
      6          1           0       -5.208628    0.150181   -1.178268
      7          6           0       -3.645404   -2.055553   -0.511165
      8          1           0       -2.742771   -2.558469   -0.174346
      9          1           0       -3.515650   -1.794306   -1.557462
     10          1           0       -4.453577   -2.776535   -0.449756
     11          6           0       -2.130940    0.550035   -0.847606
     12          8           0       -0.932553    0.610200   -0.977524
     13          7           0       -1.757378   -0.335071    1.368160
     14          1           0       -2.048412   -0.163533    2.318074
     15          1           0       -1.658869   -1.336531    1.278601
     16         29           0        0.072467    0.469153    1.048619
     17          1           0        4.440725   -1.070943   -0.666707
     18          1           0        5.329816    1.048097    0.246575
     19          1           0        4.249776    1.968520   -0.793676
     20          6           0        4.783079    1.027318   -0.691287
     21          6           0        3.842760   -0.169915   -0.760022
     22          1           0        2.493358    0.655648   -2.266809
     23          6           0        3.099534   -0.229684   -2.090925
     24          1           0        2.452470   -1.099279   -2.160558
     25          8           0        2.721631   -2.542910    0.380791
     26          6           0        2.893551   -0.183485    0.450968
     27          1           0        5.504097    0.973611   -1.499950
     28          7           0        1.977812    0.967124    0.534057
     29          6           0        2.058164   -1.437680    0.528819
     30          8           0        0.862392   -1.413486    0.744591
     31          1           0        2.142395   -3.304021    0.475550
     32          1           0        3.815053   -0.288583   -2.903802
     33         17           0       -0.394195    2.454172    2.085830
     34          1           0       -4.155102   -1.158206    1.351721
     35          1           0       -3.171507    1.090839    0.867222
     36          8           0       -2.963331    0.865713   -1.805403
     37          1           0       -2.476185    1.143012   -2.585260
     38          1           0        3.498644   -0.195558    1.353198
     39          1           0        2.321068    1.651239    1.189014
     40          1           0        1.912963    1.439275   -0.355775
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543168   0.000000
     3  C    2.559186   1.524758   0.000000
     4  H    2.760651   2.168664   1.086160   0.000000
     5  H    3.482417   2.144345   1.085412   1.755064   0.000000
     6  H    2.906648   2.174749   1.083144   1.759041   1.755279
     7  C    2.556082   1.525681   2.523767   3.473006   2.762605
     8  H    2.787317   2.188268   3.484689   4.327761   3.758138
     9  H    2.890459   2.170906   2.784308   3.783783   3.128508
    10  H    3.484927   2.150319   2.757785   3.754683   2.552379
    11  C    1.514986   2.591949   3.295939   3.624900   4.282180
    12  O    2.397133   3.617711   4.484970   4.796819   5.446982
    13  N    1.474080   2.506017   3.828765   3.996582   4.593315
    14  H    2.037730   2.853650   4.054747   4.021047   4.739947
    15  H    2.054425   2.562399   4.055984   4.434296   4.654382
    16  Cu   2.952642   4.319164   5.510905   5.615408   6.403781
    17  H    7.431194   8.486873   9.768523  10.168827  10.554921
    18  H    8.183508   9.501268  10.676770  10.844300  11.586416
    19  H    7.387012   8.767964   9.777822   9.917537  10.750012
    20  C    7.720438   9.019193  10.139047  10.359475  11.058721
    21  C    6.762749   7.929565   9.134819   9.470359   9.986225
    22  H    5.973897   7.134248   8.091141   8.453299   8.997831
    23  C    6.438188   7.509466   8.594729   9.026401   9.438574
    24  H    6.001546   6.906601   8.037889   8.573650   8.806382
    25  O    6.148888   6.921612   8.356650   8.848692   8.984876
    26  C    5.706122   6.908764   8.186292   8.448000   9.027240
    27  H    8.571839   9.829359  10.919494  11.187759  11.831757
    28  N    4.849102   6.229600   7.367325   7.489632   8.297312
    29  C    5.116011   6.076112   7.469973   7.864446   8.193090
    30  O    3.997771   4.899250   6.322741   6.720022   7.023487
    31  H    6.035664   6.609410   8.076100   8.638667   8.606906
    32  H    7.433206   8.459865   9.497369   9.961439  10.327723
    33  Cl   3.707522   5.171588   5.965587   5.640846   6.932062
    34  H    2.090003   1.087921   2.115077   2.471600   2.411216
    35  H    1.086626   2.152160   2.644735   2.400782   3.633095
    36  O    2.371819   2.909940   3.024002   3.411415   3.983407
    37  H    3.210235   3.827988   3.934241   4.319950   4.851348
    38  H    6.374884   7.578812   8.896522   9.094848   9.717863
    39  H    5.387583   6.829353   7.918224   7.917927   8.869656
    40  H    4.953015   6.354878   7.363224   7.500538   8.336935
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784593   0.000000
     8  H    3.798039   1.086793   0.000000
     9  H    2.605954   1.086197   1.759061   0.000000
    10  H    3.109100   1.084772   1.746500   1.752568   0.000000
    11  C    3.121119   3.032471   3.238891   2.813761   4.076640
    12  O    4.305430   3.831877   3.736636   3.576362   4.913870
    13  N    4.316352   3.171208   2.879900   3.712163   4.066332
    14  H    4.723324   3.759616   3.525622   4.453312   4.502608
    15  H    4.565885   2.768858   2.186100   3.420592   3.587648
    16  Cu   5.740273   4.757061   4.311346   4.978905   5.767555
    17  H    9.739756   8.147339   7.352399   8.038694   9.058958
    18  H   10.672171   9.526877   8.851619   9.464464  10.527463
    19  H    9.639277   8.866049   8.353018   8.662798   9.918779
    20  C   10.041949   8.976406   8.352456   8.807992   9.992170
    21  C    9.066698   7.725940   7.029753   7.577648   8.701720
    22  H    7.794935   6.936663   6.490454   6.527911   7.958735
    23  C    8.366767   7.164050   6.574879   6.818598   8.138142
    24  H    7.824223   6.388977   5.750200   6.038646   7.309823
    25  O    8.518944   6.447653   5.492550   6.574261   7.226894
    26  C    8.271097   6.869371   6.148145   6.906981   7.843181
    27  H   10.749139   9.688493   9.068828   9.435068  10.692136
    28  N    7.432655   6.469128   5.934268   6.494464   7.506372
    29  C    7.631626   5.830439   4.979918   5.962143   6.719591
    30  O    6.557417   4.723282   3.892638   4.961020   5.616395
    31  H    8.288797   6.002574   4.984281   6.198859   6.681413
    32  H    9.197652   8.031520   7.457035   7.603883   8.976775
    33  Cl   6.256314   6.136151   5.979195   6.408324   7.089998
    34  H    3.036880   2.129640   2.506850   3.045796   2.439959
    35  H    3.036235   3.467608   3.819179   3.784388   4.281905
    36  O    2.438574   3.267119   3.799213   2.728046   4.162281
    37  H    3.229796   3.987451   4.425442   3.280959   4.881937
    38  H    9.074383   7.613990   6.846313   7.760686   8.552771
    39  H    8.034520   7.227012   6.724794   7.313152   8.257516
    40  H    7.283908   6.567603   6.139278   6.431947   7.636408
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206909   0.000000
    13  N    2.415074   2.660095   0.000000
    14  H    3.246155   3.564375   1.008198   0.000000
    15  H    2.881447   3.067148   1.010270   1.614983   0.000000
    16  Cu   2.908129   2.266101   2.024158   2.551458   2.512153
    17  H    6.771047   5.638703   6.564958   7.200084   6.407794
    18  H    7.556996   6.395893   7.307491   7.758699   7.456088
    19  H    6.536707   5.360538   6.787191   7.341376   7.080239
    20  C    6.932236   5.737977   6.991066   7.559342   7.139114
    21  C    6.017565   4.843501   5.993161   6.646850   5.982048
    22  H    4.838329   3.660764   5.680077   6.505374   5.812031
    23  C    5.432463   4.266473   5.963720   6.778273   5.934746
    24  H    5.044970   3.972439   5.546051   6.418076   5.365372
    25  O    5.884106   5.013998   5.090281   5.671667   4.631435
    26  C    5.241169   4.160480   4.742927   5.282942   4.768545
    27  H    7.674553   6.468034   7.916294   8.538781   8.022792
    28  N    4.354859   3.298863   4.042657   4.546601   4.368824
    29  C    4.836750   3.925209   4.059384   4.657129   3.793249
    30  O    3.917977   3.206682   2.900864   3.537091   2.578342
    31  H    5.904734   5.185350   4.981931   5.551614   4.354942
    32  H    6.347129   5.201742   7.021666   7.852633   6.968107
    33  Cl   3.904749   3.615826   3.186408   3.105278   4.076818
    34  H    3.442725   4.351719   2.535133   2.522173   2.503662
    35  H    2.077471   2.940581   2.069763   2.222558   2.889538
    36  O    1.307632   2.207879   3.601070   4.347354   4.007815
    37  H    1.868223   2.291616   4.281465   5.092420   4.663214
    38  H    6.090293   5.071195   5.257894   5.630438   5.282738
    39  H    5.018052   4.045207   4.539961   4.864209   4.977419
    40  H    4.169628   3.028350   4.426247   5.040928   4.809810
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.939222   0.000000
    18  H    5.349595   2.472832   0.000000
    19  H    4.805420   3.048100   1.759485   0.000000
    20  C    5.052592   2.126148   1.085789   1.086627   0.000000
    21  C    4.230212   1.085413   2.169822   2.177085   1.523907
    22  H    4.109447   3.055107   3.810067   2.641733   2.804145
    23  C    4.416813   2.129532   3.474305   2.799644   2.524552
    24  H    4.292226   2.487077   4.322572   3.809207   3.480360
    25  O    4.066520   2.493838   4.440268   4.905874   4.259747
    26  C    2.956625   2.104882   2.737510   2.831892   2.518156
    27  H    6.020987   2.450561   1.756779   1.749854   1.084752
    28  N    2.035457   3.414893   3.365284   2.815580   3.061800
    29  C    2.801642   2.690795   4.118551   4.260793   3.871697
    30  O    2.064157   3.861809   5.124967   5.027782   4.836430
    31  H    4.341642   3.402017   5.399354   5.818220   5.205307
    32  H    5.495702   2.451152   3.742472   3.120277   2.750253
    33  Cl   2.287768   6.586300   6.174481   5.485789   6.045863
    34  H    4.540100   8.830057   9.800653   9.220689   9.425576
    35  H    3.307985   8.060541   8.524056   7.655347   8.106074
    36  O    4.185543   7.737397   8.545184   7.366728   7.827787
    37  H    4.489409   7.511730   8.304334   7.009264   7.503162
    38  H    3.503326   2.394543   2.474770   3.139507   2.706496
    39  H    2.544257   3.917514   3.210068   2.784176   3.160112
    40  H    2.510156   3.575955   3.491523   2.435682   2.918877
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184684   0.000000
    23  C    1.525536   1.087288   0.000000
    24  H    2.181312   1.758615   1.086156   0.000000
    25  O    2.861729   4.158445   3.406348   2.935127   0.000000
    26  C    1.538727   2.872388   2.550644   2.802373   2.366721
    27  H    2.148298   3.123095   2.753015   3.747759   4.862635
    28  N    2.538805   2.864900   3.095341   3.428741   3.591252
    29  C    2.540300   3.519510   3.067044   2.739113   1.297549
    30  O    3.562713   4.001236   3.800834   3.326704   2.205610
    31  H    3.773659   4.829357   4.117579   3.450522   0.961137
    32  H    2.147240   1.744766   1.084531   1.751077   4.131115
    33  Cl   5.739033   5.524321   6.070791   6.225939   6.130771
    34  H    8.330785   7.783691   8.083545   7.483287   7.081636
    35  H    7.310086   6.488624   7.058354   6.752272   6.940448
    36  O    6.963348   5.480190   6.167637   5.772195   6.979752
    37  H    6.707036   5.003528   5.763445   5.431379   7.028568
    38  H    2.141209   3.852221   3.467339   3.775933   2.656950
    39  H    3.070975   3.600499   3.860294   4.336155   4.290053
    40  H    2.544999   2.145455   2.684048   3.161101   4.129681
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458309   0.000000
    28  N    1.472882   4.070861   0.000000
    29  C    1.508952   4.669548   2.406152   0.000000
    30  O    2.392639   5.681691   2.637383   1.215324   0.000000
    31  H    3.209764   5.788072   4.274716   1.869000   2.298894
    32  H    3.480617   2.533141   4.095257   4.023676   4.826425
    33  Cl   4.520982   7.059726   3.200895   4.856425   4.282139
    34  H    7.172513  10.294503   6.542035   6.273750   5.060536
    35  H    6.211448   8.993517   5.161568   5.818710   4.749634
    36  O    6.363575   8.473622   5.467929   5.997468   5.131605
    37  H    6.309702   8.055526   5.440511   6.076000   5.363738
    38  H    1.086417   3.678213   2.082247   2.073029   2.967082
    39  H    2.058800   4.221537   1.007376   3.169605   3.423125
    40  H    2.060518   3.797659   1.009422   3.013380   3.233071
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.828113   0.000000
    33  Cl   6.494927   7.080741   0.000000
    34  H    6.710489   9.076843   5.266176   0.000000
    35  H    6.906935   8.058253   3.325228   2.502079   0.000000
    36  O    6.975519   6.963144   4.925987   3.934971   2.690157
    37  H    7.104642   6.459923   5.279480   4.859443   3.522191
    38  H    3.503173   4.269756   4.765712   7.714046   6.810426
    39  H    5.009547   4.769281   2.970124   7.061178   5.530460
    40  H    4.821058   3.618823   3.509193   6.817908   5.241085
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960408   0.000000
    38  H    7.270500   7.280234   0.000000
    39  H    6.124415   6.125119   2.196429   0.000000
    40  H    5.119437   4.931835   2.847394   1.611785   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.79D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.718388    0.171067    0.070216
      2          6           0       -3.906434   -0.726226    0.476147
      3          6           0       -5.173083   -0.437282   -0.321976
      4          1           0       -5.416338    0.621128   -0.303556
      5          1           0       -6.005594   -0.977528    0.117547
      6          1           0       -5.078887   -0.747835   -1.355361
      7          6           0       -3.557811   -2.211462    0.460702
      8          1           0       -2.670094   -2.439969    1.044534
      9          1           0       -3.396656   -2.568863   -0.552272
     10          1           0       -4.374893   -2.784528    0.885794
     11          6           0       -2.007403   -0.212437   -1.211426
     12          8           0       -0.805336   -0.226165   -1.318556
     13          7           0       -1.704105    0.271577    1.135129
     14          1           0       -2.019280    0.936085    1.824736
     15          1           0       -1.613700   -0.612974    1.614756
     16         29           0        0.142166    0.778437    0.478171
     17          1           0        4.539436   -1.423983    0.020703
     18          1           0        5.425336    0.853293   -0.358895
     19          1           0        4.383976    1.041707   -1.764548
     20          6           0        4.904354    0.315929   -1.145507
     21          6           0        3.953753   -0.727149   -0.570499
     22          1           0        2.654956   -0.876573   -2.320825
     23          6           0        3.246744   -1.514777   -1.669152
     24          1           0        2.592738   -2.283031   -1.266912
     25          8           0        2.776877   -2.086522    1.655835
     26          6           0        2.971577   -0.077526    0.419956
     27          1           0        5.646689   -0.169705   -1.769835
     28          7           0        2.066038    0.922756   -0.170652
     29          6           0        2.121242   -1.086746    1.151627
     30          8           0        0.920320   -0.955307    1.283995
     31          1           0        2.187297   -2.673258    2.137415
     32          1           0        3.983643   -2.007101   -2.294294
     33         17           0       -0.331911    3.003499    0.236865
     34          1           0       -4.108988   -0.439721    1.505932
     35          1           0       -3.088900    1.176803   -0.108586
     36          8           0       -2.809834   -0.481776   -2.208152
     37          1           0       -2.298584   -0.676762   -2.997448
     38          1           0        3.551523    0.413163    1.196610
     39          1           0        2.398358    1.856651    0.008817
     40          1           0        2.030597    0.826322   -1.174832
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5179861      0.1931286      0.1750866
 Leave Link  202 at Mon Jul 26 06:00:23 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2165.2850657479 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2771
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.86D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     193
 GePol: Fraction of low-weight points (<1% of avg)   =       6.96%
 GePol: Cavity surface area                          =    371.125 Ang**2
 GePol: Cavity volume                                =    401.643 Ang**3
 Leave Link  301 at Mon Jul 26 06:00:23 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.80D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Jul 26 06:00:24 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 06:00:25 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999964   -0.008405    0.001014    0.000147 Ang=  -0.97 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76180856393    
 Leave Link  401 at Mon Jul 26 06:00:30 2021, MaxMem=  4294967296 cpu:        85.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23035323.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.22D-15 for   2754.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.04D-15 for   2769   2765.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.00D-15 for   2754.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.52D-12 for   2729   2368.
 E= -2905.10808671859    
 DIIS: error= 7.51D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10808671859     IErMin= 1 ErrMin= 7.51D-04
 ErrMax= 7.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-03 BMatP= 4.52D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.51D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.468 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=1.31D-03 MaxDP=2.26D-01              OVMax= 7.11D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.89D-04    CP:  9.75D-01
 E= -2905.10965638799     Delta-E=       -0.001569669399 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10965638799     IErMin= 2 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 4.52D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
 Coeff-Com: -0.801D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.800D-01 0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=2.44D-02 DE=-1.57D-03 OVMax= 1.60D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.16D-05    CP:  9.73D-01  1.09D+00
 E= -2905.10969830866     Delta-E=       -0.000041920672 Rises=F Damp=F
 DIIS: error= 9.42D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10969830866     IErMin= 3 ErrMin= 9.42D-05
 ErrMax= 9.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-05 BMatP= 1.20D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.538D-01 0.494D+00 0.560D+00
 Coeff:     -0.538D-01 0.494D+00 0.560D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.78D-05 MaxDP=6.59D-03 DE=-4.19D-05 OVMax= 5.95D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.22D-05    CP:  9.72D-01  1.09D+00  9.83D-01
 E= -2905.10970978899     Delta-E=       -0.000011480329 Rises=F Damp=F
 DIIS: error= 2.38D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10970978899     IErMin= 4 ErrMin= 2.38D-05
 ErrMax= 2.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-06 BMatP= 6.81D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-02-0.244D-01 0.155D+00 0.872D+00
 Coeff:     -0.308D-02-0.244D-01 0.155D+00 0.872D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.40D-06 MaxDP=7.73D-04 DE=-1.15D-05 OVMax= 3.10D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.02D-06    CP:  9.72D-01  1.09D+00  1.07D+00  9.25D-01
 E= -2905.10971082123     Delta-E=       -0.000001032246 Rises=F Damp=F
 DIIS: error= 2.20D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10971082123     IErMin= 5 ErrMin= 2.20D-05
 ErrMax= 2.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-07 BMatP= 3.75D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-02-0.454D-01 0.382D-01 0.432D+00 0.574D+00
 Coeff:      0.202D-02-0.454D-01 0.382D-01 0.432D+00 0.574D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.18D-06 MaxDP=3.23D-04 DE=-1.03D-06 OVMax= 1.82D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.81D-06    CP:  9.72D-01  1.09D+00  1.08D+00  9.45D-01  9.13D-01
 E= -2905.10971110771     Delta-E=       -0.000000286477 Rises=F Damp=F
 DIIS: error= 2.00D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10971110771     IErMin= 6 ErrMin= 2.00D-05
 ErrMax= 2.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 8.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.996D-03-0.941D-02-0.120D-01-0.594D-02 0.164D+00 0.862D+00
 Coeff:      0.996D-03-0.941D-02-0.120D-01-0.594D-02 0.164D+00 0.862D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=2.89D-04 DE=-2.86D-07 OVMax= 2.55D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.89D-07    CP:  9.72D-01  1.09D+00  1.08D+00  9.47D-01  9.78D-01
                    CP:  1.26D+00
 E= -2905.10971129880     Delta-E=       -0.000000191083 Rises=F Damp=F
 DIIS: error= 1.82D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10971129880     IErMin= 7 ErrMin= 1.82D-05
 ErrMax= 1.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.636D-03 0.167D-01-0.170D-01-0.174D+00-0.203D+00 0.144D+00
 Coeff-Com:  0.123D+01
 Coeff:     -0.636D-03 0.167D-01-0.170D-01-0.174D+00-0.203D+00 0.144D+00
 Coeff:      0.123D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.91D-06 MaxDP=4.59D-04 DE=-1.91D-07 OVMax= 3.95D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.58D-07    CP:  9.72D-01  1.09D+00  1.08D+00  9.38D-01  1.10D+00
                    CP:  1.75D+00  1.77D+00
 E= -2905.10971153757     Delta-E=       -0.000000238775 Rises=F Damp=F
 DIIS: error= 1.52D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10971153757     IErMin= 8 ErrMin= 1.52D-05
 ErrMax= 1.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-08 BMatP= 1.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.784D-03 0.798D-02 0.912D-02 0.399D-02-0.135D+00-0.681D+00
 Coeff-Com:  0.123D-01 0.178D+01
 Coeff:     -0.784D-03 0.798D-02 0.912D-02 0.399D-02-0.135D+00-0.681D+00
 Coeff:      0.123D-01 0.178D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.14D-06 MaxDP=7.75D-04 DE=-2.39D-07 OVMax= 6.65D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.25D-07    CP:  9.72D-01  1.09D+00  1.08D+00  9.35D-01  1.19D+00
                    CP:  2.39D+00  3.00D+00  2.43D+00
 E= -2905.10971183529     Delta-E=       -0.000000297720 Rises=F Damp=F
 DIIS: error= 9.81D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10971183529     IErMin= 9 ErrMin= 9.81D-06
 ErrMax= 9.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 6.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.830D-05-0.843D-02 0.191D-01 0.143D+00 0.767D-01-0.566D+00
 Coeff-Com: -0.100D+01 0.122D+01 0.112D+01
 Coeff:      0.830D-05-0.843D-02 0.191D-01 0.143D+00 0.767D-01-0.566D+00
 Coeff:     -0.100D+01 0.122D+01 0.112D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.69D-06 MaxDP=6.00D-04 DE=-2.98D-07 OVMax= 6.77D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  9.72D-01  1.10D+00  1.08D+00  9.39D-01  1.22D+00
                    CP:  2.90D+00  3.00D+00  3.00D+00  2.73D+00
 E= -2905.10971201379     Delta-E=       -0.000000178498 Rises=F Damp=F
 DIIS: error= 4.89D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10971201379     IErMin=10 ErrMin= 4.89D-06
 ErrMax= 4.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 4.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.510D-03-0.117D-01 0.858D-02 0.105D+00 0.139D+00-0.222D-02
 Coeff-Com: -0.744D+00-0.239D+00 0.873D+00 0.872D+00
 Coeff:      0.510D-03-0.117D-01 0.858D-02 0.105D+00 0.139D+00-0.222D-02
 Coeff:     -0.744D+00-0.239D+00 0.873D+00 0.872D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.32D-06 MaxDP=5.64D-04 DE=-1.78D-07 OVMax= 4.98D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  9.72D-01  1.10D+00  1.08D+00  9.39D-01  1.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
 E= -2905.10971206706     Delta-E=       -0.000000053271 Rises=F Damp=F
 DIIS: error= 1.68D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10971206706     IErMin=11 ErrMin= 1.68D-06
 ErrMax= 1.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 2.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03-0.214D-02-0.728D-03 0.672D-02 0.296D-01 0.104D+00
 Coeff-Com: -0.500D-01-0.291D+00 0.622D-01 0.262D+00 0.880D+00
 Coeff:      0.158D-03-0.214D-02-0.728D-03 0.672D-02 0.296D-01 0.104D+00
 Coeff:     -0.500D-01-0.291D+00 0.622D-01 0.262D+00 0.880D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.56D-07 MaxDP=7.02D-05 DE=-5.33D-08 OVMax= 1.06D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  9.72D-01  1.10D+00  1.07D+00  9.38D-01  1.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.24D+00
 E= -2905.10971206995     Delta-E=       -0.000000002890 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10971206995     IErMin=12 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-10 BMatP= 1.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-04 0.125D-02-0.182D-02-0.160D-01-0.127D-01 0.424D-01
 Coeff-Com:  0.110D+00-0.727D-01-0.134D+00-0.413D-01 0.348D+00 0.777D+00
 Coeff:     -0.286D-04 0.125D-02-0.182D-02-0.160D-01-0.127D-01 0.424D-01
 Coeff:      0.110D+00-0.727D-01-0.134D+00-0.413D-01 0.348D+00 0.777D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.05D-07 MaxDP=1.45D-05 DE=-2.89D-09 OVMax= 2.59D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.97D-08    CP:  9.72D-01  1.10D+00  1.07D+00  9.39D-01  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.27D+00  1.28D+00
 E= -2905.10971207056     Delta-E=       -0.000000000607 Rises=F Damp=F
 DIIS: error= 1.15D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10971207056     IErMin=13 ErrMin= 1.15D-06
 ErrMax= 1.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 4.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-04 0.392D-03 0.431D-04-0.152D-02-0.506D-02-0.164D-01
 Coeff-Com:  0.727D-02 0.491D-01-0.123D-01-0.389D-01-0.137D+00-0.630D-02
 Coeff-Com:  0.116D+01
 Coeff:     -0.273D-04 0.392D-03 0.431D-04-0.152D-02-0.506D-02-0.164D-01
 Coeff:      0.727D-02 0.491D-01-0.123D-01-0.389D-01-0.137D+00-0.630D-02
 Coeff:      0.116D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.96D-08 MaxDP=7.86D-06 DE=-6.07D-10 OVMax= 1.14D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.01D-08    CP:  9.72D-01  1.10D+00  1.07D+00  9.38D-01  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.28D+00  1.44D+00  1.30D+00
 E= -2905.10971207088     Delta-E=       -0.000000000327 Rises=F Damp=F
 DIIS: error= 9.84D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10971207088     IErMin=14 ErrMin= 9.84D-07
 ErrMax= 9.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 1.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.337D-04-0.123D-02 0.157D-02 0.145D-01 0.129D-01-0.312D-01
 Coeff-Com: -0.978D-01 0.460D-01 0.121D+00 0.463D-01-0.256D+00-0.685D+00
 Coeff-Com: -0.345D+00 0.217D+01
 Coeff:      0.337D-04-0.123D-02 0.157D-02 0.145D-01 0.129D-01-0.312D-01
 Coeff:     -0.978D-01 0.460D-01 0.121D+00 0.463D-01-0.256D+00-0.685D+00
 Coeff:     -0.345D+00 0.217D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=2.18D-05 DE=-3.27D-10 OVMax= 2.73D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.59D-08    CP:  9.72D-01  1.10D+00  1.07D+00  9.38D-01  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.30D+00  1.64D+00  1.87D+00  3.00D+00
 E= -2905.10971207147     Delta-E=       -0.000000000588 Rises=F Damp=F
 DIIS: error= 5.95D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10971207147     IErMin=15 ErrMin= 5.95D-07
 ErrMax= 5.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-11 BMatP= 1.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-04-0.102D-02 0.898D-03 0.959D-02 0.114D-01-0.512D-02
 Coeff-Com: -0.614D-01-0.108D-01 0.760D-01 0.584D-01-0.461D-01-0.379D+00
 Coeff-Com: -0.108D+01 0.123D+01 0.119D+01
 Coeff:      0.404D-04-0.102D-02 0.898D-03 0.959D-02 0.114D-01-0.512D-02
 Coeff:     -0.614D-01-0.108D-01 0.760D-01 0.584D-01-0.461D-01-0.379D+00
 Coeff:     -0.108D+01 0.123D+01 0.119D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=1.48D-05 DE=-5.88D-10 OVMax= 2.70D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.98D-08    CP:  9.72D-01  1.10D+00  1.07D+00  9.38D-01  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.31D+00  1.85D+00  2.47D+00  3.00D+00  1.80D+00
 E= -2905.10971207175     Delta-E=       -0.000000000278 Rises=F Damp=F
 DIIS: error= 2.18D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10971207175     IErMin=16 ErrMin= 2.18D-07
 ErrMax= 2.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 6.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.522D-05 0.805D-05-0.169D-03-0.112D-02 0.178D-03 0.874D-02
 Coeff-Com:  0.914D-02-0.214D-01-0.109D-01 0.930D-02 0.734D-01 0.850D-01
 Coeff-Com: -0.347D+00-0.272D+00 0.519D+00 0.948D+00
 Coeff:      0.522D-05 0.805D-05-0.169D-03-0.112D-02 0.178D-03 0.874D-02
 Coeff:      0.914D-02-0.214D-01-0.109D-01 0.930D-02 0.734D-01 0.850D-01
 Coeff:     -0.347D+00-0.272D+00 0.519D+00 0.948D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.59D-08 MaxDP=1.16D-05 DE=-2.78D-10 OVMax= 1.25D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  9.72D-01  1.10D+00  1.07D+00  9.38D-01  1.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.32D+00  1.92D+00  2.63D+00  3.00D+00  2.18D+00
                    CP:  1.49D+00
 E= -2905.10971207172     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 6.29D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2905.10971207175     IErMin=17 ErrMin= 6.29D-08
 ErrMax= 6.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-12 BMatP= 1.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.626D-05 0.223D-03-0.271D-03-0.259D-02-0.242D-02 0.487D-02
 Coeff-Com:  0.175D-01-0.753D-02-0.202D-01-0.991D-02 0.442D-01 0.122D+00
 Coeff-Com:  0.811D-01-0.405D+00-0.214D-01 0.459D+00 0.741D+00
 Coeff:     -0.626D-05 0.223D-03-0.271D-03-0.259D-02-0.242D-02 0.487D-02
 Coeff:      0.175D-01-0.753D-02-0.202D-01-0.991D-02 0.442D-01 0.122D+00
 Coeff:      0.811D-01-0.405D+00-0.214D-01 0.459D+00 0.741D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=2.85D-06 DE= 3.09D-11 OVMax= 3.09D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.50D-09    CP:  9.72D-01  1.10D+00  1.07D+00  9.38D-01  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.32D+00  1.93D+00  2.68D+00  3.00D+00  2.30D+00
                    CP:  1.62D+00  1.19D+00
 E= -2905.10971207174     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 4.71D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2905.10971207175     IErMin=18 ErrMin= 4.71D-08
 ErrMax= 4.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-13 BMatP= 5.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-06-0.262D-04 0.636D-04 0.534D-03 0.240D-03-0.251D-02
 Coeff-Com: -0.383D-02 0.517D-02 0.567D-02-0.219D-02-0.208D-01-0.336D-01
 Coeff-Com:  0.698D-01 0.112D+00-0.118D+00-0.275D+00-0.105D+00 0.137D+01
 Coeff:     -0.501D-06-0.262D-04 0.636D-04 0.534D-03 0.240D-03-0.251D-02
 Coeff:     -0.383D-02 0.517D-02 0.567D-02-0.219D-02-0.208D-01-0.336D-01
 Coeff:      0.698D-01 0.112D+00-0.118D+00-0.275D+00-0.105D+00 0.137D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=3.23D-06 DE=-1.91D-11 OVMax= 8.76D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.53D-09    CP:  9.72D-01  1.10D+00  1.07D+00  9.38D-01  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.32D+00  1.93D+00  2.68D+00  3.00D+00  2.35D+00
                    CP:  1.65D+00  1.33D+00  1.81D+00
 E= -2905.10971207180     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 3.85D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10971207180     IErMin=19 ErrMin= 3.85D-08
 ErrMax= 3.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-13 BMatP= 8.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-05-0.573D-04 0.766D-04 0.699D-03 0.612D-03-0.158D-02
 Coeff-Com: -0.480D-02 0.288D-02 0.525D-02 0.244D-02-0.145D-01-0.339D-01
 Coeff-Com: -0.673D-02 0.114D+00-0.158D-01-0.157D+00-0.191D+00 0.249D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.138D-05-0.573D-04 0.766D-04 0.699D-03 0.612D-03-0.158D-02
 Coeff:     -0.480D-02 0.288D-02 0.525D-02 0.244D-02-0.145D-01-0.339D-01
 Coeff:     -0.673D-02 0.114D+00-0.158D-01-0.157D+00-0.191D+00 0.249D+00
 Coeff:      0.105D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.25D-09 MaxDP=1.24D-06 DE=-6.46D-11 OVMax= 3.95D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.86D-09    CP:  9.72D-01  1.10D+00  1.07D+00  9.38D-01  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.32D+00  1.94D+00  2.68D+00  3.00D+00  2.36D+00
                    CP:  1.67D+00  1.41D+00  2.19D+00  1.39D+00
 E= -2905.10971207175     Delta-E=        0.000000000056 Rises=F Damp=F
 DIIS: error= 3.24D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10971207180     IErMin=20 ErrMin= 3.24D-08
 ErrMax= 3.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 3.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.449D-06-0.276D-05-0.397D-05-0.357D-04 0.387D-04 0.490D-03
 Coeff-Com:  0.341D-03-0.114D-02-0.803D-03 0.113D-02 0.419D-02 0.433D-02
 Coeff-Com: -0.237D-01-0.164D-01 0.371D-01 0.612D-01 0.354D-02-0.418D+00
 Coeff-Com:  0.162D+00 0.119D+01
 Coeff:      0.449D-06-0.276D-05-0.397D-05-0.357D-04 0.387D-04 0.490D-03
 Coeff:      0.341D-03-0.114D-02-0.803D-03 0.113D-02 0.419D-02 0.433D-02
 Coeff:     -0.237D-01-0.164D-01 0.371D-01 0.612D-01 0.354D-02-0.418D+00
 Coeff:      0.162D+00 0.119D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.98D-09 MaxDP=6.99D-07 DE= 5.64D-11 OVMax= 4.11D-07

 Error on total polarization charges =  0.01684
 SCF Done:  E(UBHandHLYP) =  -2905.10971207     A.U. after   20 cycles
            NFock= 20  Conv=0.30D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.900719394858D+03 PE=-1.120488919007D+04 EE= 3.233775017395D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 06:10:04 2021, MaxMem=  4294967296 cpu:      9151.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12555759D+03


 **** Warning!!: The largest beta MO coefficient is  0.12787492D+03

 Leave Link  801 at Mon Jul 26 06:10:04 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Jul 26 06:10:06 2021, MaxMem=  4294967296 cpu:        21.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 06:10:06 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 06:24:37 2021, MaxMem=  4294967296 cpu:     13929.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.73D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.74D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.36D-01 1.71D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.99D-03 7.29D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.12D-05 7.80D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.65D-07 4.75D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.89D-09 4.85D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.35D-11 4.52D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.94D-13 4.04D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.07D-14 4.21D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.66D-16 1.37D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 07:45:18 2021, MaxMem=  4294967296 cpu:     77443.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Mon Jul 26 07:45:36 2021, MaxMem=  4294967296 cpu:       297.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 07:45:37 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 07:55:31 2021, MaxMem=  4294967296 cpu:      9514.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.18092325D+00-3.07942279D+00 9.22055210D-01
 Polarizability= 2.39430023D+02-2.14036700D+00 2.13232075D+02
                -2.55144076D+00-3.47549030D+00 1.96913576D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000007031   -0.000005079   -0.000010437
      2        6          -0.000005051    0.000001507   -0.000003232
      3        6           0.000003634    0.000005638   -0.000003352
      4        1           0.000000770    0.000007495    0.000001217
      5        1          -0.000000397    0.000008079   -0.000005548
      6        1           0.000001023    0.000013566   -0.000000237
      7        6           0.000006635    0.000007011   -0.000004593
      8        1          -0.000014235   -0.000022004   -0.000010857
      9        1          -0.000004725    0.000014513   -0.000005360
     10        1          -0.000006896    0.000014260   -0.000012029
     11        6           0.000004165    0.000033476   -0.000004310
     12        8           0.000037737   -0.000011184   -0.000013427
     13        7           0.000001430   -0.000006923    0.000028590
     14        1          -0.000007768   -0.000005350    0.000020184
     15        1          -0.000009781   -0.000003578   -0.000022029
     16       29           0.000024597    0.000092243   -0.000009313
     17        1          -0.000005400   -0.000010472    0.000003409
     18        1          -0.000009867    0.000001663   -0.000012203
     19        1           0.000033056   -0.000019311    0.000039584
     20        6          -0.000013281   -0.000017559   -0.000019124
     21        6          -0.000002892   -0.000016463    0.000006172
     22        1          -0.000016939    0.000041339    0.000030958
     23        6           0.000002974    0.000029651    0.000010613
     24        1          -0.000041654   -0.000008083    0.000019660
     25        8           0.000013265   -0.000015277    0.000003487
     26        6           0.000023863   -0.000015087    0.000052878
     27        1           0.000012445    0.000000052    0.000005810
     28        7          -0.000103051    0.000067216   -0.000182783
     29        6           0.000096758    0.000000740    0.000011215
     30        8           0.000004689   -0.000083983    0.000078985
     31        1           0.000001301   -0.000009121   -0.000026312
     32        1          -0.000000800    0.000007075    0.000007259
     33       17           0.000011422   -0.000042196    0.000026130
     34        1          -0.000004220    0.000006759   -0.000002653
     35        1           0.000003125   -0.000007176   -0.000022226
     36        8           0.000004674    0.000018368    0.000002072
     37        1           0.000006074    0.000013639    0.000013309
     38        1           0.000009604   -0.000016321    0.000060654
     39        1          -0.000017476   -0.000037096   -0.000010585
     40        1          -0.000031774   -0.000032023   -0.000041577
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000182783 RMS     0.000031224
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Mon Jul 26 07:55:31 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000378765 RMS     0.000066662
 Search for a local minimum.
 Step number  16 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .66662D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.95D-05 DEPred=-1.18D-05 R= 2.49D+00
 TightC=F SS=  1.41D+00  RLast= 8.15D-02 DXNew= 7.0081D-01 2.4456D-01
 Trust test= 2.49D+00 RLast= 8.15D-02 DXMaxT set to 4.17D-01
 ITU=  1 -1  0  0  1  1  1  0 -1  0  1  1  1  0 -1  0
     Eigenvalues ---    0.00048   0.00146   0.00189   0.00202   0.00248
     Eigenvalues ---    0.00291   0.00313   0.00358   0.00562   0.00787
     Eigenvalues ---    0.01031   0.01111   0.01932   0.01984   0.02417
     Eigenvalues ---    0.02770   0.03544   0.03648   0.03800   0.03866
     Eigenvalues ---    0.04005   0.04196   0.04411   0.04500   0.04597
     Eigenvalues ---    0.04637   0.04685   0.04701   0.04752   0.04806
     Eigenvalues ---    0.04844   0.04868   0.04901   0.04931   0.04966
     Eigenvalues ---    0.05024   0.05094   0.05252   0.05379   0.05862
     Eigenvalues ---    0.05952   0.06096   0.06296   0.07079   0.07950
     Eigenvalues ---    0.08984   0.09135   0.10492   0.11001   0.11612
     Eigenvalues ---    0.12617   0.12650   0.12879   0.12981   0.13444
     Eigenvalues ---    0.13601   0.14247   0.14357   0.15261   0.15376
     Eigenvalues ---    0.15507   0.15632   0.16091   0.16108   0.17261
     Eigenvalues ---    0.18126   0.19125   0.19167   0.19938   0.20220
     Eigenvalues ---    0.20645   0.21160   0.25447   0.25660   0.26447
     Eigenvalues ---    0.27223   0.27307   0.28297   0.30597   0.30661
     Eigenvalues ---    0.31676   0.32130   0.34327   0.34523   0.34847
     Eigenvalues ---    0.34885   0.35014   0.35037   0.35188   0.35236
     Eigenvalues ---    0.35296   0.35388   0.35508   0.35667   0.35844
     Eigenvalues ---    0.36027   0.36136   0.36163   0.36244   0.36343
     Eigenvalues ---    0.38405   0.42553   0.46889   0.47100   0.47624
     Eigenvalues ---    0.47931   0.48517   0.51961   0.55007   0.55288
     Eigenvalues ---    0.75376   0.85759   0.88965   1.45120
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13
 RFO step:  Lambda=-2.35649537D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  4.44D-04 SmlDif=  1.00D-05
 RMS Error=  0.2972562148D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.38740    0.46302    0.18640   -0.03683
 Iteration  1 RMS(Cart)=  0.00804663 RMS(Int)=  0.00001649
 Iteration  2 RMS(Cart)=  0.00004919 RMS(Int)=  0.00000353
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000353
 ITry= 1 IFail=0 DXMaxC= 3.13D-02 DCOld= 1.00D+10 DXMaxT= 4.17D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91616   0.00001  -0.00005   0.00000  -0.00005   2.91611
    R2        2.86291   0.00003   0.00005  -0.00008  -0.00003   2.86288
    R3        2.78561   0.00002   0.00014  -0.00009   0.00005   2.78566
    R4        2.05343  -0.00002   0.00001  -0.00001   0.00000   2.05343
    R5        2.88138   0.00000   0.00004  -0.00002   0.00002   2.88139
    R6        2.88312   0.00001  -0.00001  -0.00001  -0.00002   2.88310
    R7        2.05587   0.00000   0.00000  -0.00001  -0.00001   2.05587
    R8        2.05254   0.00000   0.00000   0.00000   0.00000   2.05255
    R9        2.05113   0.00000  -0.00001   0.00000  -0.00001   2.05112
   R10        2.04685   0.00000   0.00001   0.00000   0.00001   2.04686
   R11        2.05374   0.00000   0.00001   0.00000   0.00000   2.05374
   R12        2.05262   0.00000  -0.00001   0.00001   0.00000   2.05261
   R13        2.04992   0.00000   0.00000   0.00000   0.00000   2.04992
   R14        2.28073   0.00004   0.00013   0.00002   0.00015   2.28088
   R15        2.47107  -0.00001  -0.00018  -0.00001  -0.00019   2.47087
   R16        1.90522   0.00002   0.00005  -0.00001   0.00003   1.90525
   R17        1.90913   0.00000   0.00003  -0.00001   0.00002   1.90915
   R18        3.82510  -0.00002  -0.00024  -0.00009  -0.00033   3.82478
   R19        3.84646  -0.00006  -0.00108   0.00015  -0.00093   3.84552
   R20        4.32325  -0.00003  -0.00036   0.00031  -0.00005   4.32321
   R21        2.05113   0.00000  -0.00004   0.00001  -0.00003   2.05111
   R22        2.05184  -0.00002  -0.00001  -0.00001  -0.00002   2.05183
   R23        2.05343  -0.00003  -0.00002   0.00000  -0.00002   2.05340
   R24        2.87977   0.00000  -0.00002   0.00000  -0.00002   2.87974
   R25        2.04988   0.00001   0.00002  -0.00001   0.00002   2.04990
   R26        2.88284  -0.00003   0.00004  -0.00001   0.00003   2.88288
   R27        2.90777  -0.00008   0.00000  -0.00004  -0.00004   2.90773
   R28        2.05468   0.00004   0.00008  -0.00004   0.00004   2.05472
   R29        2.05254   0.00003   0.00008  -0.00002   0.00006   2.05260
   R30        2.04947  -0.00001  -0.00002   0.00000  -0.00002   2.04945
   R31        2.45201   0.00003   0.00007  -0.00002   0.00006   2.45207
   R32        1.81629   0.00000  -0.00002   0.00001  -0.00001   1.81628
   R33        2.78334   0.00012   0.00012  -0.00003   0.00010   2.78344
   R34        2.85151   0.00001   0.00001   0.00005   0.00006   2.85156
   R35        2.05303   0.00005   0.00010   0.00000   0.00009   2.05313
   R36        1.90367  -0.00004   0.00007  -0.00006   0.00001   1.90368
   R37        1.90753   0.00003  -0.00001   0.00003   0.00003   1.90756
   R38        2.29663   0.00001   0.00001  -0.00001   0.00000   2.29663
   R39        1.81491  -0.00001   0.00001   0.00001   0.00001   1.81492
    A1        2.02266   0.00001   0.00004   0.00007   0.00011   2.02277
    A2        1.95989   0.00011   0.00043  -0.00003   0.00040   1.96029
    A3        1.89542  -0.00003  -0.00011   0.00003  -0.00008   1.89534
    A4        1.88126  -0.00008  -0.00013  -0.00015  -0.00028   1.88098
    A5        1.82876   0.00001  -0.00013   0.00004  -0.00009   1.82867
    A6        1.86542  -0.00003  -0.00015   0.00004  -0.00011   1.86531
    A7        1.97324  -0.00004  -0.00032   0.00005  -0.00027   1.97298
    A8        1.96868   0.00004   0.00020  -0.00003   0.00016   1.96884
    A9        1.81234   0.00000   0.00012  -0.00005   0.00007   1.81241
   A10        1.94873  -0.00001  -0.00008   0.00009   0.00000   1.94873
   A11        1.86596   0.00001   0.00000   0.00002   0.00002   1.86598
   A12        1.88441   0.00000   0.00011  -0.00009   0.00003   1.88443
   A13        1.94103   0.00000  -0.00001  -0.00001  -0.00002   1.94101
   A14        1.90803   0.00000   0.00005  -0.00001   0.00003   1.90806
   A15        1.95284   0.00000  -0.00002   0.00002   0.00000   1.95284
   A16        1.88218   0.00000  -0.00001   0.00001   0.00000   1.88218
   A17        1.89130   0.00000  -0.00001  -0.00001  -0.00001   1.89129
   A18        1.88634   0.00000   0.00000  -0.00001   0.00000   1.88633
   A19        1.96697   0.00004   0.00021  -0.00015   0.00006   1.96703
   A20        1.94299  -0.00002  -0.00011   0.00012   0.00000   1.94299
   A21        1.91580  -0.00001  -0.00011   0.00001  -0.00010   1.91569
   A22        1.88664   0.00000   0.00000   0.00008   0.00008   1.88672
   A23        1.86885  -0.00001   0.00003  -0.00004   0.00000   1.86885
   A24        1.87904   0.00000  -0.00003  -0.00001  -0.00004   1.87900
   A25        2.14765   0.00000  -0.00018  -0.00010  -0.00027   2.14738
   A26        1.99214   0.00000   0.00023   0.00003   0.00026   1.99240
   A27        2.14265  -0.00001  -0.00006   0.00007   0.00001   2.14265
   A28        1.90073   0.00010   0.00024  -0.00015   0.00010   1.90083
   A29        1.92287   0.00011   0.00006   0.00005   0.00010   1.92297
   A30        1.99348  -0.00026  -0.00151   0.00025  -0.00125   1.99223
   A31        1.85493  -0.00007   0.00007   0.00000   0.00007   1.85500
   A32        1.91994   0.00008   0.00029   0.00008   0.00037   1.92031
   A33        1.86681   0.00006   0.00095  -0.00024   0.00071   1.86752
   A34        1.65968  -0.00003  -0.00007   0.00015   0.00008   1.65976
   A35        1.66421   0.00000   0.00079   0.00030   0.00109   1.66530
   A36        1.88803  -0.00002  -0.00017   0.00008  -0.00009   1.88794
   A37        1.94411   0.00000  -0.00007   0.00000  -0.00007   1.94404
   A38        1.88617  -0.00001  -0.00008   0.00002  -0.00005   1.88612
   A39        1.95347   0.00003   0.00025  -0.00016   0.00009   1.95356
   A40        1.87429  -0.00001   0.00001   0.00004   0.00005   1.87434
   A41        1.91518   0.00001   0.00005   0.00003   0.00007   1.91526
   A42        1.88426  -0.00004   0.00001   0.00000   0.00001   1.88427
   A43        1.88691   0.00006   0.00014  -0.00006   0.00008   1.88700
   A44        1.83886   0.00002   0.00012   0.00001   0.00013   1.83899
   A45        1.95061   0.00002  -0.00011   0.00011   0.00000   1.95061
   A46        1.93058   0.00008   0.00016   0.00003   0.00020   1.93078
   A47        1.96678  -0.00013  -0.00029  -0.00010  -0.00039   1.96638
   A48        1.96150  -0.00005  -0.00032   0.00018  -0.00014   1.96136
   A49        1.95793   0.00000   0.00026  -0.00015   0.00012   1.95805
   A50        1.91197   0.00001   0.00005   0.00001   0.00006   1.91203
   A51        1.88537   0.00001  -0.00003   0.00001  -0.00002   1.88534
   A52        1.86585   0.00002  -0.00004  -0.00006  -0.00010   1.86576
   A53        1.87707   0.00002   0.00007   0.00001   0.00008   1.87715
   A54        1.93383   0.00002  -0.00005  -0.00003  -0.00007   1.93376
   A55        2.00539  -0.00028  -0.00039   0.00011  -0.00028   2.00511
   A56        1.97083  -0.00005  -0.00026   0.00001  -0.00025   1.97058
   A57        1.88610   0.00012   0.00043   0.00003   0.00046   1.88656
   A58        1.87779   0.00029   0.00007  -0.00007   0.00000   1.87778
   A59        1.88401   0.00005   0.00027  -0.00014   0.00013   1.88414
   A60        1.82995  -0.00012  -0.00007   0.00005  -0.00002   1.82993
   A61        1.98792   0.00032  -0.00011   0.00000  -0.00010   1.98782
   A62        1.89731  -0.00004  -0.00013   0.00036   0.00023   1.89754
   A63        1.85162  -0.00016  -0.00031  -0.00004  -0.00036   1.85126
   A64        1.93407  -0.00021   0.00003   0.00007   0.00009   1.93417
   A65        1.93437  -0.00002  -0.00006  -0.00013  -0.00018   1.93419
   A66        1.85186   0.00010   0.00063  -0.00028   0.00034   1.85220
   A67        2.00315  -0.00009  -0.00015   0.00010  -0.00005   2.00311
   A68        2.14160  -0.00004  -0.00001  -0.00003  -0.00004   2.14156
   A69        2.13806   0.00013   0.00017  -0.00008   0.00009   2.13815
   A70        1.91940  -0.00001  -0.00010   0.00015   0.00005   1.91945
   A71        3.32389  -0.00003   0.00073   0.00044   0.00117   3.32506
   A72        3.15605   0.00038   0.00525  -0.00030   0.00494   3.16099
    D1       -1.35652   0.00000  -0.00094   0.00053  -0.00042  -1.35694
    D2        0.87531  -0.00002  -0.00117   0.00066  -0.00051   0.87481
    D3        2.91084   0.00000  -0.00086   0.00051  -0.00035   2.91049
    D4        2.75421   0.00000  -0.00116   0.00069  -0.00047   2.75374
    D5       -1.29714  -0.00001  -0.00139   0.00083  -0.00056  -1.29770
    D6        0.73839   0.00001  -0.00108   0.00068  -0.00041   0.73798
    D7        0.69513  -0.00001  -0.00117   0.00064  -0.00052   0.69461
    D8        2.92697  -0.00002  -0.00139   0.00078  -0.00061   2.92636
    D9       -1.32069   0.00000  -0.00109   0.00063  -0.00046  -1.32115
   D10       -2.37931  -0.00003  -0.00068   0.00011  -0.00057  -2.37988
   D11        0.80286  -0.00002  -0.00058   0.00007  -0.00052   0.80234
   D12       -0.16681   0.00006  -0.00019   0.00000  -0.00019  -0.16699
   D13        3.01536   0.00007  -0.00009  -0.00004  -0.00013   3.01523
   D14        1.81556   0.00000  -0.00048   0.00000  -0.00047   1.81508
   D15       -1.28546   0.00001  -0.00038  -0.00004  -0.00042  -1.28588
   D16       -1.38668  -0.00001   0.00257   0.00002   0.00260  -1.38408
   D17        0.64137   0.00002   0.00283  -0.00004   0.00280   0.64416
   D18        2.74271   0.00000   0.00308  -0.00015   0.00293   2.74564
   D19        2.64781  -0.00004   0.00231   0.00006   0.00238   2.65019
   D20       -1.60733  -0.00001   0.00257   0.00000   0.00257  -1.60475
   D21        0.49402  -0.00003   0.00281  -0.00010   0.00270   0.49672
   D22        0.69008   0.00000   0.00260   0.00007   0.00266   0.69275
   D23        2.71813   0.00003   0.00286   0.00000   0.00286   2.72099
   D24       -1.46371   0.00001   0.00310  -0.00010   0.00299  -1.46071
   D25       -0.90260   0.00001  -0.00082   0.00029  -0.00053  -0.90313
   D26       -2.97902   0.00001  -0.00084   0.00030  -0.00054  -2.97956
   D27        1.21521   0.00001  -0.00086   0.00030  -0.00056   1.21465
   D28        3.13838  -0.00001  -0.00075   0.00022  -0.00053   3.13785
   D29        1.06197  -0.00001  -0.00077   0.00022  -0.00054   1.06142
   D30       -1.02699  -0.00001  -0.00079   0.00023  -0.00056  -1.02755
   D31        1.08097   0.00000  -0.00085   0.00027  -0.00058   1.08039
   D32       -0.99544   0.00000  -0.00086   0.00027  -0.00059  -0.99603
   D33       -3.08440  -0.00001  -0.00088   0.00027  -0.00060  -3.08500
   D34        0.92064   0.00003   0.00015   0.00071   0.00086   0.92150
   D35       -1.20257   0.00001   0.00008   0.00064   0.00071  -1.20186
   D36        3.00189   0.00003   0.00026   0.00057   0.00083   3.00272
   D37       -3.11791   0.00000  -0.00019   0.00083   0.00064  -3.11728
   D38        1.04206  -0.00001  -0.00027   0.00075   0.00049   1.04255
   D39       -1.03666   0.00000  -0.00009   0.00069   0.00060  -1.03606
   D40       -1.07161   0.00000  -0.00017   0.00085   0.00068  -1.07093
   D41        3.08837  -0.00001  -0.00024   0.00077   0.00053   3.08889
   D42        1.00964   0.00000  -0.00006   0.00071   0.00064   1.01029
   D43        3.09606  -0.00001  -0.00046   0.00024  -0.00022   3.09584
   D44       -0.00509   0.00000  -0.00036   0.00020  -0.00015  -0.00525
   D45        1.36134   0.00002   0.00044   0.00180   0.00224   1.36358
   D46       -0.78204   0.00002   0.00099   0.00176   0.00274  -0.77931
   D47       -2.78950   0.00003   0.00024   0.00185   0.00208  -2.78743
   D48       -2.23318  -0.00003  -0.00828  -0.00142  -0.00969  -2.24288
   D49        1.87767  -0.00010  -0.01059  -0.00190  -0.01249   1.86518
   D50       -0.14680  -0.00003  -0.00980  -0.00175  -0.01157  -0.15836
   D51        1.84075   0.00005  -0.00724  -0.00166  -0.00888   1.83187
   D52       -0.33158  -0.00003  -0.00955  -0.00214  -0.01168  -0.34326
   D53       -2.35604   0.00005  -0.00877  -0.00199  -0.01076  -2.36680
   D54       -0.15228  -0.00004  -0.00929  -0.00151  -0.01079  -0.16307
   D55       -2.32462  -0.00011  -0.01160  -0.00199  -0.01358  -2.33820
   D56        1.93411  -0.00004  -0.01082  -0.00184  -0.01267   1.92144
   D57        2.62708  -0.00010  -0.01006  -0.00344  -0.01351   2.61358
   D58        0.46142  -0.00002  -0.00991  -0.00381  -0.01373   0.44769
   D59       -1.52359  -0.00004  -0.01042  -0.00363  -0.01405  -1.53764
   D60       -1.04020   0.00001  -0.00017   0.00104   0.00086  -1.03933
   D61       -3.11311  -0.00005  -0.00028   0.00104   0.00076  -3.11235
   D62        0.96340   0.00005   0.00007   0.00107   0.00113   0.96453
   D63        3.12675   0.00002  -0.00008   0.00105   0.00097   3.12772
   D64        1.05384  -0.00004  -0.00019   0.00105   0.00087   1.05470
   D65       -1.15284   0.00006   0.00016   0.00108   0.00124  -1.15160
   D66        1.04772   0.00000  -0.00028   0.00108   0.00080   1.04853
   D67       -1.02519  -0.00006  -0.00039   0.00109   0.00070  -1.02449
   D68        3.05132   0.00005  -0.00004   0.00112   0.00107   3.05239
   D69       -3.11824  -0.00001   0.00091   0.00116   0.00207  -3.11616
   D70        1.03639   0.00002   0.00099   0.00113   0.00212   1.03850
   D71       -1.04682  -0.00001   0.00070   0.00120   0.00190  -1.04492
   D72       -1.04690  -0.00001   0.00094   0.00119   0.00213  -1.04476
   D73        3.10773   0.00002   0.00102   0.00116   0.00218   3.10990
   D74        1.02452  -0.00001   0.00073   0.00123   0.00196   1.02648
   D75        1.13990   0.00001   0.00084   0.00124   0.00208   1.14198
   D76       -0.98866   0.00003   0.00092   0.00121   0.00212  -0.98654
   D77       -3.07186   0.00000   0.00063   0.00128   0.00191  -3.06995
   D78        3.13750  -0.00002   0.00319  -0.00031   0.00288   3.14038
   D79       -0.98292   0.00012   0.00274  -0.00031   0.00243  -0.98049
   D80        1.03301   0.00001   0.00278  -0.00023   0.00255   1.03556
   D81        1.10556  -0.00002   0.00303  -0.00034   0.00270   1.10825
   D82       -3.01486   0.00012   0.00258  -0.00034   0.00225  -3.01261
   D83       -0.99893   0.00001   0.00262  -0.00025   0.00237  -0.99657
   D84       -1.09209  -0.00001   0.00328  -0.00043   0.00285  -1.08924
   D85        1.07068   0.00013   0.00283  -0.00043   0.00240   1.07308
   D86        3.08661   0.00002   0.00287  -0.00035   0.00252   3.08913
   D87        3.10166   0.00001   0.00087  -0.00037   0.00051   3.10216
   D88       -0.01125   0.00003   0.00058  -0.00026   0.00033  -0.01093
   D89        2.39374  -0.00006   0.00141   0.00094   0.00236   2.39610
   D90       -1.74372  -0.00003   0.00118   0.00148   0.00265  -1.74107
   D91        0.30748  -0.00006   0.00193   0.00109   0.00302   0.31050
   D92        0.18247  -0.00003   0.00199   0.00091   0.00290   0.18537
   D93        2.32819  -0.00001   0.00175   0.00144   0.00320   2.33139
   D94       -1.90379  -0.00003   0.00251   0.00106   0.00357  -1.90023
   D95       -1.78380  -0.00005   0.00191   0.00095   0.00287  -1.78094
   D96        0.36192  -0.00003   0.00167   0.00149   0.00316   0.36508
   D97        2.41312  -0.00005   0.00243   0.00111   0.00353   2.41665
   D98        0.83568   0.00005  -0.00035  -0.00026  -0.00061   0.83507
   D99       -2.33453   0.00003  -0.00007  -0.00037  -0.00043  -2.33496
   D100       3.06708  -0.00012  -0.00100  -0.00016  -0.00116   3.06592
   D101      -0.10313  -0.00014  -0.00071  -0.00027  -0.00098  -0.10411
   D102      -1.21358   0.00001  -0.00069  -0.00033  -0.00102  -1.21461
   D103       1.89940  -0.00002  -0.00040  -0.00044  -0.00085   1.89855
         Item               Value     Threshold  Converged?
 Maximum Force            0.000379     0.000450     YES
 RMS     Force            0.000067     0.000300     YES
 Maximum Displacement     0.031304     0.001800     NO 
 RMS     Displacement     0.008050     0.001200     NO 
 Predicted change in Energy=-6.223033D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 07:55:31 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.801210    0.154148    0.452992
      2          6           0       -3.985199   -0.827464    0.326947
      3          6           0       -5.270681   -0.154957   -0.142295
      4          1           0       -5.504375    0.713903    0.466156
      5          1           0       -6.095436   -0.854917   -0.053164
      6          1           0       -5.207341    0.159912   -1.176731
      7          6           0       -3.650087   -2.052847   -0.517927
      8          1           0       -2.749089   -2.559777   -0.182751
      9          1           0       -3.519387   -1.788187   -1.563245
     10          1           0       -4.460503   -2.771539   -0.459293
     11          6           0       -2.128679    0.549857   -0.845563
     12          8           0       -0.930029    0.607964   -0.974729
     13          7           0       -1.757082   -0.342705    1.367283
     14          1           0       -2.048624   -0.175567    2.317845
     15          1           0       -1.658854   -1.343766    1.272966
     16         29           0        0.072206    0.463789    1.051393
     17          1           0        4.443030   -1.067882   -0.663563
     18          1           0        5.328345    1.056399    0.240104
     19          1           0        4.244328    1.970635   -0.801335
     20          6           0        4.780114    1.031098   -0.696764
     21          6           0        3.842732   -0.168734   -0.759814
     22          1           0        2.491301    0.648620   -2.269158
     23          6           0        3.098193   -0.235523   -2.089667
     24          1           0        2.451533   -1.105832   -2.154472
     25          8           0        2.733023   -2.540439    0.393316
     26          6           0        2.894420   -0.179939    0.451873
     27          1           0        5.499972    0.976495   -1.506411
     28          7           0        1.973450    0.966984    0.528763
     29          6           0        2.064715   -1.437483    0.536719
     30          8           0        0.869045   -1.417680    0.753494
     31          1           0        2.157193   -3.303636    0.491956
     32          1           0        3.812879   -0.297786   -2.903012
     33         17           0       -0.393448    2.441749    2.102395
     34          1           0       -4.156924   -1.160687    1.348239
     35          1           0       -3.168097    1.087750    0.870773
     36          8           0       -2.959898    0.870097   -1.802723
     37          1           0       -2.471851    1.148891   -2.581492
     38          1           0        3.499776   -0.184412    1.354058
     39          1           0        2.315099    1.657648    1.177668
     40          1           0        1.903917    1.431829   -0.364573
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543139   0.000000
     3  C    2.558944   1.524768   0.000000
     4  H    2.760544   2.168661   1.086160   0.000000
     5  H    3.482288   2.144373   1.085408   1.755063   0.000000
     6  H    2.906113   2.174762   1.083149   1.759038   1.755276
     7  C    2.556189   1.525672   2.523769   3.472997   2.762384
     8  H    2.787880   2.188303   3.484712   4.327779   3.757842
     9  H    2.890269   2.170898   2.784524   3.784060   3.128477
    10  H    3.484990   2.150236   2.757422   3.754256   2.551742
    11  C    1.514968   2.591999   3.295986   3.625306   4.282107
    12  O    2.397010   3.617856   4.485114   4.797084   5.447085
    13  N    1.474108   2.506351   3.828767   3.996331   4.593620
    14  H    2.037836   2.852887   4.053932   4.020215   4.739186
    15  H    2.054527   2.563864   4.057280   4.435423   4.656270
    16  Cu   2.951353   4.319108   5.509462   5.612782   6.403033
    17  H    7.430954   8.489639   9.770432  10.168673  10.558277
    18  H    8.182240   9.502557  10.674875  10.840491  11.586281
    19  H    7.383263   8.765130   9.771789   9.910758  10.744963
    20  C    7.717996   9.018479  10.135711  10.354889  11.056621
    21  C    6.761444   7.930415   9.134320   9.468393   9.986860
    22  H    5.972041   7.131875   8.088117   8.450861   8.994626
    23  C    6.435830   7.507653   8.592834   9.024290   9.436832
    24  H    5.998144   6.904089   8.036517   8.571791   8.805062
    25  O    6.155656   6.933484   8.368792   8.857245   8.999001
    26  C    5.705420   6.911154   8.186729   8.446237   9.029295
    27  H    8.568847   9.827713  10.915491  11.182828  11.828756
    28  N    4.843947   6.226257   7.361148   7.482368   8.292459
    29  C    5.120306   6.084208   7.477564   7.869217   8.202159
    30  O    4.003963   4.908562   6.331914   6.726567   7.033590
    31  H    6.045126   6.624775   8.092575   8.651065   8.625501
    32  H    7.430558   8.457140   9.494895   9.959219  10.325054
    33  Cl   3.708230   5.171135   5.963968   5.637757   6.930159
    34  H    2.090028   1.087917   2.115098   2.471394   2.411484
    35  H    1.086628   2.152079   2.644141   2.400348   3.632757
    36  O    2.371922   2.910060   3.024479   3.412708   3.983494
    37  H    3.210309   3.828214   3.934864   4.321294   4.851604
    38  H    6.374085   7.582435   8.897238   9.092308   9.721004
    39  H    5.381662   6.825925   7.910239   7.908291   8.863691
    40  H    4.943592   6.345415   7.351336   7.489214   8.325612
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784846   0.000000
     8  H    3.798382   1.086793   0.000000
     9  H    2.606468   1.086195   1.759112   0.000000
    10  H    3.109002   1.084771   1.746498   1.752538   0.000000
    11  C    3.120879   3.032507   3.239453   2.813465   4.076552
    12  O    4.305456   3.832402   3.737753   3.576684   4.914363
    13  N    4.316123   3.172077   2.881335   3.712565   4.067444
    14  H    4.722510   3.759051   3.525350   4.452702   4.502080
    15  H    4.566598   2.770398   2.187787   3.420993   3.590055
    16  Cu   5.738509   4.759379   4.315643   4.980690   5.770179
    17  H    9.741688   8.154135   7.360945   8.045393   9.067363
    18  H   10.668261   9.531751   8.860050   9.467106  10.533936
    19  H    9.630871   8.865130   8.355547   8.659360   9.918633
    20  C   10.036862   8.978363   8.357482   8.808001   9.995271
    21  C    9.065630   7.729860   7.035780   7.580826   8.706814
    22  H    7.791105   6.934074   6.489114   6.524163   7.956172
    23  C    8.364909   7.163262   6.574891   6.817642   8.137774
    24  H    7.824093   6.387870   5.748748   6.038794   7.309203
    25  O    8.532662   6.466236   5.512330   6.594440   7.247562
    26  C    8.270815   6.875964   6.157562   6.912603   7.851210
    27  H   10.743465   9.689045   9.072172   9.433744  10.693702
    28  N    7.424542   6.468316   5.936891   6.491434   7.506567
    29  C    7.640051   5.843793   4.994987   5.976206   6.734257
    30  O    6.567879   4.737352   3.907920   4.976233   5.630974
    31  H    8.307649   6.025682   5.008010   6.224467   6.706855
    32  H    9.195320   8.028994   7.454922   7.601210   8.974412
    33  Cl   6.255638   6.137848   5.982157   6.410988   7.090948
    34  H    3.036912   2.129650   2.506668   3.045809   2.440118
    35  H    3.035073   3.467586   3.819677   3.784028   4.281763
    36  O    2.438693   3.266598   3.799051   2.727059   4.161506
    37  H    3.230223   3.987188   4.425499   3.280333   4.881417
    38  H    9.073991   7.623380   6.859479   7.768616   8.564315
    39  H    8.023309   7.226774   6.729295   7.309419   8.258699
    40  H    7.269618   6.558464   6.133224   6.420089   7.627785
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206989   0.000000
    13  N    2.414837   2.659475   0.000000
    14  H    3.246506   3.564579   1.008217   0.000000
    15  H    2.880054   3.064730   1.010281   1.615048   0.000000
    16  Cu   2.906845   2.265046   2.023984   2.551587   2.512552
    17  H    6.770345   5.636936   6.564420   7.199069   6.407749
    18  H    7.552647   6.390944   7.309671   7.762372   7.459795
    19  H    6.529609   5.353588   6.787589   7.344162   7.080645
    20  C    6.927132   5.732543   6.991606   7.561454   7.140037
    21  C    6.015104   4.840320   5.992722   6.646812   5.981667
    22  H    4.835348   3.658237   5.679365   6.506213   5.808617
    23  C    5.429991   4.263933   5.961181   6.776392   5.930008
    24  H    5.043103   3.970372   5.540538   6.412365   5.357166
    25  O    5.892444   5.020154   5.093102   5.671030   4.636205
    26  C    5.239033   4.157210   4.743515   5.283518   4.770848
    27  H    7.669098   6.462462   7.916011   8.540110   8.022302
    28  N    4.346289   3.289312   4.041691   4.547892   4.368871
    29  C    4.841981   3.928972   4.061343   4.656651   3.796816
    30  O    3.926135   3.213512   2.903248   3.535935   2.581780
    31  H    5.916677   5.194490   4.985465   5.550458   4.360423
    32  H    6.344581   5.199408   7.018682   7.850447   6.962236
    33  Cl   3.909059   3.622068   3.186388   3.104250   4.076680
    34  H    3.442747   4.351685   2.535488   2.521017   2.505900
    35  H    2.077385   2.940242   2.069707   2.223333   2.889955
    36  O    1.307529   2.207862   3.600916   4.347748   4.006715
    37  H    1.868170   2.291616   4.281189   5.092820   4.661668
    38  H    6.087445   5.066979   5.259256   5.631492   5.287924
    39  H    5.006778   4.033051   4.540927   4.868548   4.980950
    40  H    4.155846   3.013684   4.421674   5.040007   4.804039
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.938744   0.000000
    18  H    5.351297   2.472440   0.000000
    19  H    4.807264   3.048121   1.759408   0.000000
    20  C    5.053938   2.126133   1.085780   1.086614   0.000000
    21  C    4.230534   1.085398   2.169754   2.177131   1.523895
    22  H    4.112450   3.055088   3.809397   2.641086   2.803102
    23  C    4.417227   2.129597   3.474259   2.800100   2.524553
    24  H    4.289811   2.488034   4.322648   3.809166   3.480470
    25  O    4.066743   2.491895   4.438064   4.905203   4.258489
    26  C    2.956130   2.104954   2.738132   2.831563   2.518297
    27  H    6.022115   2.450917   1.756746   1.749882   1.084760
    28  N    2.034963   3.414842   3.368478   2.816623   3.063232
    29  C    2.801753   2.689547   4.118095   4.261029   3.871533
    30  O    2.064854   3.860541   5.125426   5.028986   4.836964
    31  H    4.342077   3.399834   5.397178   5.817788   5.204103
    32  H    5.496358   2.450565   3.742944   3.122327   2.751183
    33  Cl   2.287742   6.584797   6.174645   5.492046   6.049048
    34  H    4.540108   8.832620   9.803763   9.219917   9.426378
    35  H    3.304772   8.057927   8.519874   7.649803   8.101509
    36  O    4.183864   7.736717   8.538315   7.356279   7.820285
    37  H    4.487699   7.510533   8.295361   6.996519   7.493802
    38  H    3.501429   2.396047   2.474706   3.137563   2.706030
    39  H    2.543976   3.917491   3.212504   2.781428   3.159488
    40  H    2.509427   3.575618   3.497612   2.441024   2.922918
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184617   0.000000
    23  C    1.525552   1.087310   0.000000
    24  H    2.181435   1.758646   1.086189   0.000000
    25  O    2.861145   4.161406   3.407520   2.937441   0.000000
    26  C    1.538703   2.872809   2.550302   2.801154   2.366735
    27  H    2.148348   3.121119   2.752766   3.748206   4.861460
    28  N    2.538602   2.863195   3.093096   3.424161   3.591283
    29  C    2.540092   3.522322   3.067685   2.739001   1.297579
    30  O    3.562693   4.004714   3.801336   3.325324   2.205613
    31  H    3.773007   4.832774   4.118686   3.452616   0.961135
    32  H    2.147287   1.744713   1.084520   1.751147   4.130540
    33  Cl   5.740391   5.536025   6.077230   6.228978   6.125191
    34  H    8.332008   7.781905   8.081574   7.479552   7.091330
    35  H    7.306797   6.486971   7.055611   6.748641   6.943698
    36  O    6.960072   5.475599   6.164835   5.771621   6.990257
    37  H    6.702880   4.998069   5.760545   5.431927   7.039272
    38  H    2.141569   3.852098   3.467438   3.775925   2.657404
    39  H    3.069718   3.595802   3.856528   4.331119   4.291131
    40  H    2.544999   2.141467   2.679983   3.153307   4.128041
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458485   0.000000
    28  N    1.472933   4.071656   0.000000
    29  C    1.508982   4.669332   2.406212   0.000000
    30  O    2.392722   5.681965   2.637581   1.215323   0.000000
    31  H    3.209765   5.786809   4.274730   1.868979   2.298817
    32  H    3.480332   2.533884   4.093925   4.023275   4.826008
    33  Cl   4.517472   7.064195   3.202102   4.852046   4.278856
    34  H    7.175429  10.294280   6.540643   6.280444   5.067557
    35  H    6.207788   8.988815   5.154324   5.819855   4.752836
    36  O    6.360725   8.465726   5.457392   6.003720   5.140912
    37  H    6.305867   8.045836   5.428395   6.082187   5.373174
    38  H    1.086468   3.678420   2.082425   2.073072   2.966879
    39  H    2.058912   4.220387   1.007382   3.170701   3.424709
    40  H    2.060456   3.800360   1.009437   3.011832   3.231212
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.827239   0.000000
    33  Cl   6.489124   7.088889   0.000000
    34  H    6.722613   9.073891   5.264033   0.000000
    35  H    6.912777   8.055755   3.323986   2.502243   0.000000
    36  O    6.990724   6.960251   4.930183   3.935164   2.690409
    37  H    7.120332   6.457095   5.284888   4.859672   3.522305
    38  H    3.503613   4.270074   4.755409   7.718691   6.805328
    39  H    5.010935   4.766447   2.967518   7.061103   5.521268
    40  H    4.818964   3.616542   3.519056   6.810921   5.231615
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960416   0.000000
    38  H    7.266680   7.275065   0.000000
    39  H    6.109710   6.107782   2.197216   0.000000
    40  H    5.102991   4.913464   2.848278   1.612008   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.00D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.718025    0.169254    0.068876
      2          6           0       -3.907988   -0.724363    0.477184
      3          6           0       -5.173389   -0.435581   -0.322993
      4          1           0       -5.414767    0.623312   -0.307977
      5          1           0       -6.007279   -0.973020    0.117345
      6          1           0       -5.078774   -0.749389   -1.355361
      7          6           0       -3.562403   -2.210346    0.467160
      8          1           0       -2.676008   -2.438804    1.053019
      9          1           0       -3.400666   -2.571467   -0.544399
     10          1           0       -4.381318   -2.780224    0.893006
     11          6           0       -2.006480   -0.220298   -1.210609
     12          8           0       -0.804236   -0.235822   -1.316397
     13          7           0       -1.704205    0.272493    1.134008
     14          1           0       -2.019785    0.938487    1.822021
     15          1           0       -1.613549   -0.610952    1.615644
     16         29           0        0.141035    0.779000    0.474422
     17          1           0        4.541204   -1.418463    0.026245
     18          1           0        5.422998    0.855235   -0.380814
     19          1           0        4.376972    1.027683   -1.784953
     20          6           0        4.900215    0.309015   -1.160083
     21          6           0        3.952842   -0.729151   -0.571057
     22          1           0        2.651260   -0.899448   -2.317320
     23          6           0        3.244100   -1.529915   -1.659069
     24          1           0        2.590698   -2.293350   -1.246709
     25          8           0        2.788330   -2.065018    1.675167
     26          6           0        2.971871   -0.070400    0.414514
     27          1           0        5.641233   -0.182160   -1.781649
     28          7           0        2.060763    0.918955   -0.185980
     29          6           0        2.127527   -1.073457    1.161498
     30          8           0        0.926666   -0.944423    1.296748
     31          1           0        2.202365   -2.648013    2.165616
     32          1           0        3.979973   -2.029546   -2.279588
     33         17           0       -0.333054    3.004025    0.233040
     34          1           0       -4.110769   -0.433852    1.505798
     35          1           0       -3.086702    1.174896   -0.114214
     36          8           0       -2.808095   -0.492677   -2.207031
     37          1           0       -2.296267   -0.691269   -2.995061
     38          1           0        3.552397    0.432168    1.183167
     39          1           0        2.391590    1.856223   -0.021968
     40          1           0        2.020236    0.807379   -1.188413
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5178840      0.1929617      0.1751256
 Leave Link  202 at Mon Jul 26 07:55:31 2021, MaxMem=  4294967296 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2165.1907656403 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2764
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.37D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     190
 GePol: Fraction of low-weight points (<1% of avg)   =       6.87%
 GePol: Cavity surface area                          =    371.022 Ang**2
 GePol: Cavity volume                                =    401.608 Ang**3
 Leave Link  301 at Mon Jul 26 07:55:32 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.82D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Jul 26 07:55:33 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 07:55:33 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.002681   -0.000206   -0.000202 Ang=   0.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76175117952    
 Leave Link  401 at Mon Jul 26 07:55:38 2021, MaxMem=  4294967296 cpu:        84.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22919088.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.11D-14 for    121.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.74D-15 for   2412   1025.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    300.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.64D-12 for   2052   1679.
 E= -2905.10947677674    
 DIIS: error= 3.27D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10947677674     IErMin= 1 ErrMin= 3.27D-04
 ErrMax= 3.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-04 BMatP= 6.74D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=2.84D-04 MaxDP=4.35D-02              OVMax= 2.60D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.57D-04    CP:  1.00D+00
 E= -2905.10970148596     Delta-E=       -0.000224709219 Rises=F Damp=F
 DIIS: error= 8.13D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10970148596     IErMin= 2 ErrMin= 8.13D-05
 ErrMax= 8.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 6.74D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.591D-01 0.106D+01
 Coeff:     -0.591D-01 0.106D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.39D-05 MaxDP=5.22D-03 DE=-2.25D-04 OVMax= 7.89D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.46D-05    CP:  1.00D+00  1.09D+00
 E= -2905.10970723549     Delta-E=       -0.000005749524 Rises=F Damp=F
 DIIS: error= 5.16D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10970723549     IErMin= 3 ErrMin= 5.16D-05
 ErrMax= 5.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 2.39D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.582D-01 0.543D+00 0.515D+00
 Coeff:     -0.582D-01 0.543D+00 0.515D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.66D-05 MaxDP=4.79D-03 DE=-5.75D-06 OVMax= 3.76D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  1.00D+00  1.08D+00  7.17D-01
 E= -2905.10971096407     Delta-E=       -0.000003728578 Rises=F Damp=F
 DIIS: error= 2.13D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10971096407     IErMin= 4 ErrMin= 2.13D-05
 ErrMax= 2.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-07 BMatP= 2.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.717D-02 0.109D-01 0.113D+00 0.884D+00
 Coeff:     -0.717D-02 0.109D-01 0.113D+00 0.884D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.47D-06 MaxDP=1.05D-03 DE=-3.73D-06 OVMax= 1.85D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.54D-06    CP:  1.00D+00  1.09D+00  7.65D-01  1.09D+00
 E= -2905.10971119186     Delta-E=       -0.000000227790 Rises=F Damp=F
 DIIS: error= 1.93D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10971119186     IErMin= 5 ErrMin= 1.93D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-07 BMatP= 6.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-02-0.594D-01 0.277D-02 0.515D+00 0.539D+00
 Coeff:      0.281D-02-0.594D-01 0.277D-02 0.515D+00 0.539D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=2.58D-04 DE=-2.28D-07 OVMax= 1.13D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  1.00D+00  1.09D+00  7.79D-01  1.12D+00  1.03D+00
 E= -2905.10971130423     Delta-E=       -0.000000112374 Rises=F Damp=F
 DIIS: error= 1.83D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10971130423     IErMin= 6 ErrMin= 1.83D-05
 ErrMax= 1.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-08 BMatP= 3.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-02-0.187D-01-0.128D-01 0.454D-01 0.163D+00 0.822D+00
 Coeff:      0.164D-02-0.187D-01-0.128D-01 0.454D-01 0.163D+00 0.822D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=2.56D-04 DE=-1.12D-07 OVMax= 1.45D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.91D-07    CP:  1.00D+00  1.09D+00  7.75D-01  1.15D+00  1.21D+00
                    CP:  1.37D+00
 E= -2905.10971138340     Delta-E=       -0.000000079173 Rises=F Damp=F
 DIIS: error= 1.64D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10971138340     IErMin= 7 ErrMin= 1.64D-05
 ErrMax= 1.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-08 BMatP= 6.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.938D-03 0.293D-01-0.924D-02-0.321D+00-0.266D+00 0.476D+00
 Coeff-Com:  0.109D+01
 Coeff:     -0.938D-03 0.293D-01-0.924D-02-0.321D+00-0.266D+00 0.476D+00
 Coeff:      0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=2.99D-04 DE=-7.92D-08 OVMax= 2.53D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.99D-07    CP:  1.00D+00  1.09D+00  7.71D-01  1.17D+00  1.48D+00
                    CP:  2.03D+00  2.12D+00
 E= -2905.10971150049     Delta-E=       -0.000000117084 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10971150049     IErMin= 8 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 5.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-02 0.288D-01 0.672D-02-0.176D+00-0.252D+00-0.495D+00
 Coeff-Com:  0.460D+00 0.143D+01
 Coeff:     -0.178D-02 0.288D-01 0.672D-02-0.176D+00-0.252D+00-0.495D+00
 Coeff:      0.460D+00 0.143D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.44D-06 MaxDP=5.11D-04 DE=-1.17D-07 OVMax= 3.82D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.80D-07    CP:  1.00D+00  1.09D+00  7.57D-01  1.20D+00  1.95D+00
                    CP:  2.99D+00  3.00D+00  1.91D+00
 E= -2905.10971163130     Delta-E=       -0.000000130812 Rises=F Damp=F
 DIIS: error= 8.72D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10971163130     IErMin= 9 ErrMin= 8.72D-06
 ErrMax= 8.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 3.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.196D-03-0.178D-01 0.121D-01 0.262D+00 0.165D+00-0.728D+00
 Coeff-Com: -0.991D+00 0.700D+00 0.160D+01
 Coeff:      0.196D-03-0.178D-01 0.121D-01 0.262D+00 0.165D+00-0.728D+00
 Coeff:     -0.991D+00 0.700D+00 0.160D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.95D-06 MaxDP=5.03D-04 DE=-1.31D-07 OVMax= 5.32D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.61D-06    CP:  1.00D+00  1.09D+00  7.36D-01  1.23D+00  2.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.71D+00
 E= -2905.10971172738     Delta-E=       -0.000000096077 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10971172738     IErMin=10 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 1.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.582D-03-0.134D-01 0.842D-03 0.116D+00 0.116D+00-0.368D-01
 Coeff-Com: -0.375D+00-0.246D+00 0.393D+00 0.104D+01
 Coeff:      0.582D-03-0.134D-01 0.842D-03 0.116D+00 0.116D+00-0.368D-01
 Coeff:     -0.375D+00-0.246D+00 0.393D+00 0.104D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=2.21D-04 DE=-9.61D-08 OVMax= 1.73D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.97D-07    CP:  1.00D+00  1.09D+00  7.26D-01  1.24D+00  2.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.31D+00
 E= -2905.10971173648     Delta-E=       -0.000000009105 Rises=F Damp=F
 DIIS: error= 8.53D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10971173648     IErMin=11 ErrMin= 8.53D-07
 ErrMax= 8.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-10 BMatP= 2.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-03-0.224D-02-0.134D-02 0.371D-02 0.178D-01 0.870D-01
 Coeff-Com:  0.924D-02-0.187D+00-0.818D-01 0.367D+00 0.788D+00
 Coeff:      0.177D-03-0.224D-02-0.134D-02 0.371D-02 0.178D-01 0.870D-01
 Coeff:      0.924D-02-0.187D+00-0.818D-01 0.367D+00 0.788D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=2.44D-05 DE=-9.10D-09 OVMax= 2.48D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.66D-08    CP:  1.00D+00  1.09D+00  7.25D-01  1.25D+00  2.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.36D+00
                    CP:  1.20D+00
 E= -2905.10971173711     Delta-E=       -0.000000000632 Rises=F Damp=F
 DIIS: error= 7.72D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10971173711     IErMin=12 ErrMin= 7.72D-07
 ErrMax= 7.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 4.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.458D-04 0.167D-02-0.607D-03-0.190D-01-0.152D-01 0.376D-01
 Coeff-Com:  0.638D-01-0.147D-01-0.965D-01-0.630D-01 0.262D+00 0.844D+00
 Coeff:     -0.458D-04 0.167D-02-0.607D-03-0.190D-01-0.152D-01 0.376D-01
 Coeff:      0.638D-01-0.147D-01-0.965D-01-0.630D-01 0.262D+00 0.844D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.88D-08 MaxDP=8.14D-06 DE=-6.32D-10 OVMax= 6.40D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.46D-08    CP:  1.00D+00  1.09D+00  7.24D-01  1.24D+00  2.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.23D+00  1.30D+00
 E= -2905.10971173726     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 6.93D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10971173726     IErMin=13 ErrMin= 6.93D-07
 ErrMax= 6.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-11 BMatP= 1.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.508D-04 0.953D-03 0.685D-04-0.611D-02-0.818D-02-0.636D-02
 Coeff-Com:  0.135D-01 0.353D-01-0.908D-02-0.899D-01-0.887D-01 0.211D+00
 Coeff-Com:  0.948D+00
 Coeff:     -0.508D-04 0.953D-03 0.685D-04-0.611D-02-0.818D-02-0.636D-02
 Coeff:      0.135D-01 0.353D-01-0.908D-02-0.899D-01-0.887D-01 0.211D+00
 Coeff:      0.948D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.30D-08 MaxDP=4.62D-06 DE=-1.46D-10 OVMax= 5.96D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.37D-08    CP:  1.00D+00  1.09D+00  7.24D-01  1.25D+00  2.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.25D+00  1.43D+00  1.38D+00
 E= -2905.10971173735     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 6.05D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10971173735     IErMin=14 ErrMin= 6.05D-07
 ErrMax= 6.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-11 BMatP= 8.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-04-0.194D-02 0.864D-03 0.242D-01 0.186D-01-0.562D-01
 Coeff-Com: -0.846D-01 0.340D-01 0.136D+00 0.502D-01-0.418D+00-0.113D+01
 Coeff-Com:  0.474D+00 0.195D+01
 Coeff:      0.404D-04-0.194D-02 0.864D-03 0.242D-01 0.186D-01-0.562D-01
 Coeff:     -0.846D-01 0.340D-01 0.136D+00 0.502D-01-0.418D+00-0.113D+01
 Coeff:      0.474D+00 0.195D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.99D-08 MaxDP=9.20D-06 DE=-8.82D-11 OVMax= 1.71D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.00D-08    CP:  1.00D+00  1.09D+00  7.23D-01  1.25D+00  2.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.28D+00  1.73D+00  2.43D+00  3.00D+00
 E= -2905.10971173761     Delta-E=       -0.000000000263 Rises=F Damp=F
 DIIS: error= 3.45D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10971173761     IErMin=15 ErrMin= 3.45D-07
 ErrMax= 3.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-11 BMatP= 6.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-04-0.127D-02 0.259D-03 0.114D-01 0.119D-01-0.121D-01
 Coeff-Com: -0.323D-01-0.185D-01 0.446D-01 0.829D-01-0.520D-01-0.486D+00
 Coeff-Com: -0.540D+00 0.520D+00 0.147D+01
 Coeff:      0.485D-04-0.127D-02 0.259D-03 0.114D-01 0.119D-01-0.121D-01
 Coeff:     -0.323D-01-0.185D-01 0.446D-01 0.829D-01-0.520D-01-0.486D+00
 Coeff:     -0.540D+00 0.520D+00 0.147D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.67D-08 MaxDP=7.37D-06 DE=-2.63D-10 OVMax= 1.64D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.51D-08    CP:  1.00D+00  1.09D+00  7.23D-01  1.25D+00  2.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.31D+00  2.03D+00  3.00D+00  3.00D+00  2.36D+00
 E= -2905.10971173784     Delta-E=       -0.000000000227 Rises=F Damp=F
 DIIS: error= 9.42D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10971173784     IErMin=16 ErrMin= 9.42D-08
 ErrMax= 9.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 2.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.496D-05 0.109D-03-0.134D-03-0.278D-02-0.108D-02 0.117D-01
 Coeff-Com:  0.120D-01-0.154D-01-0.226D-01 0.139D-01 0.956D-01 0.147D+00
 Coeff-Com: -0.292D+00-0.376D+00 0.488D+00 0.941D+00
 Coeff:      0.496D-05 0.109D-03-0.134D-03-0.278D-02-0.108D-02 0.117D-01
 Coeff:      0.120D-01-0.154D-01-0.226D-01 0.139D-01 0.956D-01 0.147D+00
 Coeff:     -0.292D+00-0.376D+00 0.488D+00 0.941D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.95D-08 MaxDP=5.17D-06 DE=-2.27D-10 OVMax= 5.06D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  1.00D+00  1.09D+00  7.22D-01  1.25D+00  2.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.31D+00  2.07D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.38D+00
 E= -2905.10971173782     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 1.61D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2905.10971173784     IErMin=17 ErrMin= 1.61D-08
 ErrMax= 1.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-13 BMatP= 4.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.732D-05 0.248D-03-0.795D-04-0.265D-02-0.229D-02 0.434D-02
 Coeff-Com:  0.861D-02-0.383D-03-0.124D-01-0.111D-01 0.313D-01 0.116D+00
 Coeff-Com:  0.276D-01-0.181D+00-0.139D+00 0.230D+00 0.930D+00
 Coeff:     -0.732D-05 0.248D-03-0.795D-04-0.265D-02-0.229D-02 0.434D-02
 Coeff:      0.861D-02-0.383D-03-0.124D-01-0.111D-01 0.313D-01 0.116D+00
 Coeff:      0.276D-01-0.181D+00-0.139D+00 0.230D+00 0.930D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.55D-09 MaxDP=1.78D-06 DE= 1.36D-11 OVMax= 1.01D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.78D-09    CP:  1.00D+00  1.09D+00  7.22D-01  1.25D+00  2.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.32D+00  2.08D+00  3.00D+00  3.00D+00  2.98D+00
                    CP:  1.44D+00  1.10D+00
 E= -2905.10971173786     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 6.95D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10971173786     IErMin=18 ErrMin= 6.95D-09
 ErrMax= 6.95D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 5.84D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.529D-06-0.280D-04 0.230D-04 0.545D-03 0.381D-03-0.241D-02
 Coeff-Com: -0.183D-02 0.219D-02 0.435D-02-0.207D-02-0.170D-01-0.294D-01
 Coeff-Com:  0.498D-01 0.682D-01-0.745D-01-0.171D+00-0.590D-01 0.123D+01
 Coeff:     -0.529D-06-0.280D-04 0.230D-04 0.545D-03 0.381D-03-0.241D-02
 Coeff:     -0.183D-02 0.219D-02 0.435D-02-0.207D-02-0.170D-01-0.294D-01
 Coeff:      0.498D-01 0.682D-01-0.745D-01-0.171D+00-0.590D-01 0.123D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.04D-09 MaxDP=1.09D-06 DE=-3.18D-11 OVMax= 1.97D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.31D-09    CP:  1.00D+00  1.09D+00  7.22D-01  1.25D+00  2.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.32D+00  2.08D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.45D+00  1.14D+00  1.33D+00
 E= -2905.10971173787     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 6.24D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10971173787     IErMin=19 ErrMin= 6.24D-09
 ErrMax= 6.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-14 BMatP= 1.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-05-0.506D-04 0.214D-04 0.609D-03 0.498D-03-0.139D-02
 Coeff-Com: -0.205D-02 0.714D-03 0.332D-02 0.138D-02-0.102D-01-0.279D-01
 Coeff-Com:  0.916D-02 0.495D-01 0.307D-02-0.863D-01-0.175D+00 0.352D+00
 Coeff-Com:  0.883D+00
 Coeff:      0.110D-05-0.506D-04 0.214D-04 0.609D-03 0.498D-03-0.139D-02
 Coeff:     -0.205D-02 0.714D-03 0.332D-02 0.138D-02-0.102D-01-0.279D-01
 Coeff:      0.916D-02 0.495D-01 0.307D-02-0.863D-01-0.175D+00 0.352D+00
 Coeff:      0.883D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.21D-09 MaxDP=2.66D-07 DE=-1.64D-11 OVMax= 5.73D-08

 Error on total polarization charges =  0.01685
 SCF Done:  E(UBHandHLYP) =  -2905.10971174     A.U. after   19 cycles
            NFock= 19  Conv=0.12D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900719517252D+03 PE=-1.120469643197D+04 EE= 3.233676437335D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 08:04:42 2021, MaxMem=  4294967296 cpu:      8670.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12651697D+03


 **** Warning!!: The largest beta MO coefficient is  0.12945078D+03

 Leave Link  801 at Mon Jul 26 08:04:42 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Jul 26 08:04:43 2021, MaxMem=  4294967296 cpu:        19.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 08:04:44 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 08:19:15 2021, MaxMem=  4294967296 cpu:     13922.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.74D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.77D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.37D-01 1.72D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.01D-03 7.27D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.16D-05 7.94D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.67D-07 5.21D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.91D-09 4.90D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.37D-11 4.55D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.99D-13 4.09D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.17D-14 4.48D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.70D-16 1.85D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 09:40:10 2021, MaxMem=  4294967296 cpu:     77657.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Mon Jul 26 09:40:28 2021, MaxMem=  4294967296 cpu:       295.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 09:40:28 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 09:50:24 2021, MaxMem=  4294967296 cpu:      9535.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.17607390D+00-3.07659357D+00 9.10584909D-01
 Polarizability= 2.39434081D+02-2.17852060D+00 2.13102201D+02
                -2.55031901D+00-3.48925418D+00 1.97053317D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000305    0.000000744   -0.000000850
      2        6          -0.000000557    0.000002925   -0.000004947
      3        6          -0.000000179    0.000006568   -0.000003485
      4        1           0.000000614    0.000005689    0.000000662
      5        1          -0.000000910    0.000007723   -0.000005422
      6        1           0.000001190    0.000010590   -0.000001481
      7        6          -0.000000262    0.000005504   -0.000007301
      8        1          -0.000004900   -0.000000570   -0.000013724
      9        1          -0.000001572    0.000010225   -0.000007097
     10        1          -0.000003811    0.000007888   -0.000011289
     11        6           0.000003480    0.000009724   -0.000002488
     12        8          -0.000003410    0.000014520   -0.000002212
     13        7          -0.000010655   -0.000001898    0.000006366
     14        1          -0.000001786   -0.000005505    0.000000569
     15        1          -0.000002545   -0.000001467   -0.000005729
     16       29          -0.000000096    0.000017313    0.000000205
     17        1          -0.000004428   -0.000007329    0.000003265
     18        1          -0.000003046   -0.000005041   -0.000002433
     19        1           0.000006533   -0.000007907    0.000023764
     20        6           0.000006725   -0.000005318   -0.000005520
     21        6          -0.000003361   -0.000005020    0.000007995
     22        1           0.000002167    0.000017192    0.000016232
     23        6           0.000040057    0.000014282    0.000011356
     24        1          -0.000013079    0.000002683    0.000007329
     25        8          -0.000004024   -0.000007195   -0.000005775
     26        6           0.000010182   -0.000014741    0.000015757
     27        1           0.000003940   -0.000002754    0.000005885
     28        7          -0.000022044    0.000006257   -0.000012459
     29        6           0.000019893   -0.000004942   -0.000018789
     30        8           0.000002164   -0.000039243    0.000002106
     31        1          -0.000002277   -0.000007598   -0.000010853
     32        1           0.000001184    0.000006384    0.000003239
     33       17           0.000003287   -0.000013525    0.000010230
     34        1          -0.000003913    0.000000715   -0.000003221
     35        1           0.000001481   -0.000000319    0.000000039
     36        8           0.000000841    0.000010681    0.000002150
     37        1           0.000004279    0.000011575    0.000005303
     38        1           0.000000858   -0.000008067    0.000005937
     39        1          -0.000004935   -0.000007856    0.000025471
     40        1          -0.000017390   -0.000022887   -0.000028784
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000040057 RMS     0.000010277
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 09:50:24 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000163770 RMS     0.000020043
 Search for a local minimum.
 Step number  17 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20043D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.34D-07 DEPred=-6.22D-06 R=-5.37D-02
 Trust test=-5.37D-02 RLast= 4.54D-02 DXMaxT set to 2.08D-01
 ITU= -1  1 -1  0  0  1  1  1  0 -1  0  1  1  1  0 -1  0
     Eigenvalues ---    0.00068   0.00141   0.00184   0.00199   0.00247
     Eigenvalues ---    0.00290   0.00313   0.00360   0.00582   0.00789
     Eigenvalues ---    0.01023   0.01138   0.01931   0.01987   0.02367
     Eigenvalues ---    0.02827   0.03558   0.03654   0.03799   0.03875
     Eigenvalues ---    0.04002   0.04214   0.04415   0.04494   0.04599
     Eigenvalues ---    0.04635   0.04690   0.04703   0.04750   0.04802
     Eigenvalues ---    0.04843   0.04868   0.04899   0.04929   0.04967
     Eigenvalues ---    0.05023   0.05105   0.05237   0.05393   0.05875
     Eigenvalues ---    0.05951   0.06111   0.06314   0.07101   0.07952
     Eigenvalues ---    0.09021   0.09143   0.10555   0.11021   0.11605
     Eigenvalues ---    0.12621   0.12649   0.12881   0.12979   0.13446
     Eigenvalues ---    0.13612   0.14243   0.14355   0.15264   0.15371
     Eigenvalues ---    0.15503   0.15623   0.16104   0.16133   0.17244
     Eigenvalues ---    0.18154   0.19113   0.19162   0.19914   0.20239
     Eigenvalues ---    0.20652   0.21168   0.25451   0.25667   0.26317
     Eigenvalues ---    0.27263   0.27328   0.28290   0.30595   0.30652
     Eigenvalues ---    0.31659   0.32126   0.34320   0.34580   0.34854
     Eigenvalues ---    0.34887   0.35014   0.35041   0.35189   0.35237
     Eigenvalues ---    0.35297   0.35389   0.35510   0.35675   0.35853
     Eigenvalues ---    0.36052   0.36137   0.36163   0.36244   0.36339
     Eigenvalues ---    0.38400   0.42469   0.46881   0.47092   0.47618
     Eigenvalues ---    0.47937   0.48489   0.51943   0.55014   0.55298
     Eigenvalues ---    0.74838   0.85753   0.88894   1.45232
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-1.85929187D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.44D-04 SmlDif=  1.00D-05
 RMS Error=  0.1103802191D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.33093    0.22444    0.31790    0.15967   -0.03294
 Iteration  1 RMS(Cart)=  0.00263803 RMS(Int)=  0.00000340
 Iteration  2 RMS(Cart)=  0.00000363 RMS(Int)=  0.00000320
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000320
 ITry= 1 IFail=0 DXMaxC= 1.22D-02 DCOld= 1.00D+10 DXMaxT= 2.08D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91611   0.00000   0.00000  -0.00001  -0.00002   2.91609
    R2        2.86288   0.00001   0.00006  -0.00006   0.00000   2.86288
    R3        2.78566   0.00001   0.00006  -0.00007  -0.00001   2.78565
    R4        2.05343   0.00000   0.00001   0.00000   0.00000   2.05343
    R5        2.88139   0.00000   0.00001  -0.00001   0.00000   2.88139
    R6        2.88310   0.00000   0.00000   0.00000   0.00000   2.88310
    R7        2.05587   0.00000   0.00001   0.00000   0.00000   2.05587
    R8        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
    R9        2.05112   0.00000   0.00000   0.00000   0.00000   2.05112
   R10        2.04686   0.00000   0.00000   0.00000   0.00000   2.04686
   R11        2.05374   0.00000   0.00000  -0.00001   0.00000   2.05374
   R12        2.05261   0.00000  -0.00001   0.00000   0.00000   2.05261
   R13        2.04992   0.00000   0.00000   0.00000   0.00000   2.04992
   R14        2.28088   0.00000  -0.00001   0.00001   0.00001   2.28089
   R15        2.47087   0.00000   0.00000  -0.00001  -0.00001   2.47086
   R16        1.90525   0.00000   0.00002  -0.00001   0.00000   1.90525
   R17        1.90915   0.00000   0.00001  -0.00001   0.00000   1.90915
   R18        3.82478   0.00001   0.00004  -0.00010  -0.00006   3.82472
   R19        3.84552   0.00000  -0.00019   0.00006  -0.00013   3.84539
   R20        4.32321   0.00000  -0.00025   0.00036   0.00011   4.32331
   R21        2.05111   0.00000  -0.00001   0.00001  -0.00001   2.05110
   R22        2.05183  -0.00001   0.00001  -0.00002  -0.00001   2.05182
   R23        2.05340  -0.00001  -0.00001   0.00000  -0.00001   2.05340
   R24        2.87974   0.00000   0.00000  -0.00001  -0.00001   2.87974
   R25        2.04990   0.00000   0.00001   0.00000   0.00000   2.04990
   R26        2.88288  -0.00004   0.00000  -0.00002  -0.00002   2.88285
   R27        2.90773  -0.00001  -0.00002  -0.00005  -0.00007   2.90766
   R28        2.05472   0.00001   0.00003  -0.00001   0.00002   2.05474
   R29        2.05260   0.00001   0.00001   0.00000   0.00001   2.05261
   R30        2.04945   0.00000   0.00000  -0.00001  -0.00001   2.04944
   R31        2.45207   0.00000   0.00001  -0.00001   0.00000   2.45207
   R32        1.81628   0.00000  -0.00001   0.00001   0.00000   1.81628
   R33        2.78344   0.00006   0.00001  -0.00002  -0.00002   2.78342
   R34        2.85156   0.00002  -0.00001   0.00005   0.00003   2.85159
   R35        2.05313   0.00000   0.00004   0.00000   0.00004   2.05316
   R36        1.90368   0.00001   0.00005  -0.00004   0.00001   1.90368
   R37        1.90756   0.00002  -0.00001   0.00004   0.00003   1.90759
   R38        2.29663   0.00000   0.00001   0.00000   0.00000   2.29663
   R39        1.81492   0.00000  -0.00001   0.00001   0.00000   1.81492
    A1        2.02277   0.00000  -0.00005   0.00012   0.00007   2.02285
    A2        1.96029  -0.00001   0.00004  -0.00004   0.00000   1.96029
    A3        1.89534   0.00000  -0.00002   0.00002   0.00000   1.89534
    A4        1.88098   0.00002   0.00009  -0.00011  -0.00002   1.88096
    A5        1.82867  -0.00001  -0.00004  -0.00001  -0.00005   1.82862
    A6        1.86531   0.00000  -0.00003   0.00002  -0.00001   1.86530
    A7        1.97298  -0.00001  -0.00006   0.00005   0.00000   1.97297
    A8        1.96884   0.00001   0.00003  -0.00001   0.00001   1.96885
    A9        1.81241   0.00000   0.00004  -0.00005  -0.00001   1.81240
   A10        1.94873   0.00000  -0.00006   0.00006   0.00000   1.94873
   A11        1.86598   0.00000  -0.00001   0.00000   0.00000   1.86598
   A12        1.88443   0.00000   0.00006  -0.00007   0.00000   1.88443
   A13        1.94101   0.00000   0.00000   0.00000   0.00000   1.94101
   A14        1.90806   0.00000   0.00002  -0.00001   0.00000   1.90807
   A15        1.95284   0.00000  -0.00002   0.00002   0.00000   1.95284
   A16        1.88218   0.00000  -0.00001   0.00001   0.00000   1.88218
   A17        1.89129   0.00000   0.00000   0.00000   0.00000   1.89129
   A18        1.88633   0.00000   0.00001   0.00000   0.00000   1.88633
   A19        1.96703   0.00001   0.00011  -0.00011   0.00000   1.96704
   A20        1.94299   0.00000  -0.00009   0.00009   0.00000   1.94299
   A21        1.91569   0.00000  -0.00001   0.00000  -0.00001   1.91569
   A22        1.88672   0.00000  -0.00005   0.00005   0.00000   1.88672
   A23        1.86885   0.00000   0.00003  -0.00003   0.00000   1.86885
   A24        1.87900   0.00000   0.00001   0.00000   0.00001   1.87900
   A25        2.14738   0.00001   0.00006  -0.00009  -0.00003   2.14735
   A26        1.99240  -0.00001  -0.00001   0.00004   0.00002   1.99243
   A27        2.14265  -0.00001  -0.00005   0.00005   0.00000   2.14265
   A28        1.90083  -0.00001   0.00012  -0.00013   0.00000   1.90082
   A29        1.92297   0.00000  -0.00002   0.00004   0.00001   1.92299
   A30        1.99223   0.00003  -0.00029   0.00026  -0.00002   1.99221
   A31        1.85500   0.00000   0.00002   0.00000   0.00001   1.85502
   A32        1.92031  -0.00001  -0.00003  -0.00006  -0.00009   1.92022
   A33        1.86752  -0.00001   0.00022  -0.00012   0.00009   1.86761
   A34        1.65976  -0.00003  -0.00012   0.00000  -0.00012   1.65964
   A35        1.66530  -0.00003  -0.00010   0.00010   0.00001   1.66531
   A36        1.88794  -0.00001  -0.00005   0.00005   0.00000   1.88794
   A37        1.94404   0.00000   0.00000   0.00002   0.00003   1.94406
   A38        1.88612   0.00000  -0.00003   0.00002  -0.00001   1.88611
   A39        1.95356   0.00000   0.00010  -0.00018  -0.00008   1.95348
   A40        1.87434   0.00000  -0.00002   0.00006   0.00003   1.87438
   A41        1.91526   0.00000   0.00000   0.00003   0.00003   1.91528
   A42        1.88427   0.00000   0.00000   0.00006   0.00006   1.88433
   A43        1.88700   0.00002   0.00004   0.00001   0.00005   1.88705
   A44        1.83899  -0.00001   0.00001   0.00003   0.00004   1.83903
   A45        1.95061  -0.00002  -0.00011   0.00001  -0.00010   1.95051
   A46        1.93078   0.00003  -0.00004   0.00009   0.00005   1.93083
   A47        1.96638  -0.00001   0.00009  -0.00018  -0.00008   1.96630
   A48        1.96136  -0.00002  -0.00016   0.00003  -0.00012   1.96124
   A49        1.95805   0.00000   0.00013  -0.00009   0.00005   1.95809
   A50        1.91203   0.00001   0.00000   0.00004   0.00004   1.91207
   A51        1.88534   0.00001   0.00003   0.00001   0.00004   1.88538
   A52        1.86576   0.00001   0.00000  -0.00004  -0.00004   1.86571
   A53        1.87715   0.00001  -0.00001   0.00005   0.00004   1.87719
   A54        1.93376   0.00001   0.00001  -0.00002  -0.00001   1.93375
   A55        2.00511  -0.00004   0.00000   0.00004   0.00004   2.00516
   A56        1.97058  -0.00003   0.00024  -0.00005   0.00019   1.97077
   A57        1.88656   0.00001  -0.00001   0.00010   0.00009   1.88665
   A58        1.87778   0.00008  -0.00001  -0.00009  -0.00009   1.87769
   A59        1.88414   0.00000  -0.00003  -0.00009  -0.00012   1.88402
   A60        1.82993  -0.00001  -0.00022   0.00008  -0.00014   1.82978
   A61        1.98782   0.00016  -0.00016   0.00007  -0.00009   1.98773
   A62        1.89754  -0.00007  -0.00011   0.00016   0.00004   1.89757
   A63        1.85126  -0.00004   0.00002  -0.00006  -0.00004   1.85122
   A64        1.93417  -0.00006  -0.00005   0.00012   0.00006   1.93423
   A65        1.93419  -0.00005   0.00006  -0.00018  -0.00011   1.93408
   A66        1.85220   0.00004   0.00027  -0.00012   0.00015   1.85235
   A67        2.00311  -0.00003  -0.00001   0.00008   0.00007   2.00317
   A68        2.14156  -0.00002   0.00002  -0.00003   0.00000   2.14156
   A69        2.13815   0.00005  -0.00001  -0.00005  -0.00007   2.13808
   A70        1.91945   0.00000  -0.00011   0.00012   0.00000   1.91945
   A71        3.32506  -0.00006  -0.00022   0.00010  -0.00012   3.32494
   A72        3.16099  -0.00002   0.00036  -0.00064  -0.00028   3.16071
    D1       -1.35694   0.00001  -0.00048   0.00054   0.00005  -1.35689
    D2        0.87481   0.00001  -0.00059   0.00066   0.00007   0.87488
    D3        2.91049   0.00001  -0.00047   0.00054   0.00006   2.91055
    D4        2.75374  -0.00001  -0.00061   0.00063   0.00002   2.75376
    D5       -1.29770  -0.00001  -0.00071   0.00074   0.00003  -1.29767
    D6        0.73798  -0.00001  -0.00060   0.00063   0.00003   0.73801
    D7        0.69461   0.00000  -0.00058   0.00061   0.00004   0.69464
    D8        2.92636   0.00000  -0.00068   0.00073   0.00005   2.92641
    D9       -1.32115   0.00000  -0.00057   0.00061   0.00005  -1.32110
   D10       -2.37988  -0.00001  -0.00006  -0.00032  -0.00039  -2.38027
   D11        0.80234   0.00000  -0.00003  -0.00032  -0.00035   0.80199
   D12       -0.16699  -0.00001   0.00003  -0.00038  -0.00035  -0.16734
   D13        3.01523   0.00000   0.00007  -0.00038  -0.00031   3.01492
   D14        1.81508   0.00000   0.00002  -0.00041  -0.00039   1.81470
   D15       -1.28588   0.00000   0.00005  -0.00040  -0.00035  -1.28623
   D16       -1.38408   0.00001   0.00018  -0.00008   0.00010  -1.38398
   D17        0.64416   0.00000   0.00026  -0.00013   0.00013   0.64429
   D18        2.74564   0.00001   0.00032  -0.00008   0.00024   2.74588
   D19        2.65019   0.00000   0.00013  -0.00012   0.00002   2.65021
   D20       -1.60475  -0.00001   0.00022  -0.00017   0.00004  -1.60471
   D21        0.49672   0.00000   0.00028  -0.00012   0.00016   0.49688
   D22        0.69275   0.00000   0.00015  -0.00007   0.00009   0.69284
   D23        2.72099   0.00000   0.00023  -0.00012   0.00011   2.72111
   D24       -1.46071   0.00000   0.00030  -0.00007   0.00023  -1.46049
   D25       -0.90313   0.00000  -0.00031   0.00034   0.00003  -0.90310
   D26       -2.97956   0.00000  -0.00031   0.00034   0.00003  -2.97953
   D27        1.21465   0.00000  -0.00031   0.00034   0.00003   1.21468
   D28        3.13785   0.00000  -0.00025   0.00026   0.00001   3.13786
   D29        1.06142   0.00000  -0.00025   0.00026   0.00001   1.06143
   D30       -1.02755   0.00000  -0.00025   0.00026   0.00001  -1.02754
   D31        1.08039   0.00000  -0.00029   0.00031   0.00001   1.08041
   D32       -0.99603   0.00000  -0.00029   0.00031   0.00002  -0.99601
   D33       -3.08500   0.00000  -0.00030   0.00031   0.00002  -3.08499
   D34        0.92150   0.00000  -0.00050   0.00043  -0.00007   0.92144
   D35       -1.20186   0.00000  -0.00044   0.00038  -0.00007  -1.20192
   D36        3.00272   0.00000  -0.00039   0.00032  -0.00007   3.00265
   D37       -3.11728   0.00000  -0.00060   0.00054  -0.00006  -3.11734
   D38        1.04255   0.00000  -0.00055   0.00049  -0.00006   1.04249
   D39       -1.03606   0.00000  -0.00050   0.00043  -0.00006  -1.03612
   D40       -1.07093   0.00000  -0.00060   0.00054  -0.00006  -1.07099
   D41        3.08889   0.00000  -0.00055   0.00049  -0.00006   3.08883
   D42        1.01029   0.00000  -0.00050   0.00043  -0.00006   1.01022
   D43        3.09584   0.00000  -0.00022   0.00018  -0.00003   3.09581
   D44       -0.00525   0.00000  -0.00018   0.00019   0.00000  -0.00524
   D45        1.36358   0.00000  -0.00122   0.00145   0.00023   1.36382
   D46       -0.77931   0.00000  -0.00115   0.00149   0.00032  -0.77898
   D47       -2.78743   0.00000  -0.00128   0.00159   0.00030  -2.78712
   D48       -2.24288  -0.00003  -0.00084  -0.00146  -0.00230  -2.24517
   D49        1.86518  -0.00003  -0.00065  -0.00175  -0.00240   1.86277
   D50       -0.15836  -0.00001  -0.00080  -0.00168  -0.00249  -0.16086
   D51        1.83187  -0.00001  -0.00067  -0.00153  -0.00218   1.82970
   D52       -0.34326  -0.00001  -0.00048  -0.00182  -0.00228  -0.34554
   D53       -2.36680   0.00001  -0.00062  -0.00174  -0.00237  -2.36917
   D54       -0.16307  -0.00001  -0.00085  -0.00132  -0.00216  -0.16524
   D55       -2.33820  -0.00001  -0.00067  -0.00161  -0.00227  -2.34047
   D56        1.92144   0.00001  -0.00081  -0.00154  -0.00236   1.91908
   D57        2.61358  -0.00001   0.00045  -0.00295  -0.00251   2.61107
   D58        0.44769  -0.00001   0.00072  -0.00326  -0.00256   0.44513
   D59       -1.53764   0.00000   0.00044  -0.00317  -0.00272  -1.54036
   D60       -1.03933   0.00000  -0.00077   0.00120   0.00043  -1.03890
   D61       -3.11235   0.00000  -0.00076   0.00115   0.00039  -3.11196
   D62        0.96453   0.00001  -0.00078   0.00131   0.00054   0.96507
   D63        3.12772   0.00001  -0.00078   0.00125   0.00047   3.12819
   D64        1.05470   0.00000  -0.00077   0.00120   0.00043   1.05513
   D65       -1.15160   0.00001  -0.00078   0.00136   0.00058  -1.15102
   D66        1.04853   0.00000  -0.00081   0.00127   0.00046   1.04899
   D67       -1.02449   0.00000  -0.00080   0.00122   0.00042  -1.02407
   D68        3.05239   0.00001  -0.00082   0.00138   0.00057   3.05295
   D69       -3.11616   0.00000  -0.00054   0.00159   0.00105  -3.11511
   D70        1.03850   0.00001  -0.00057   0.00163   0.00106   1.03956
   D71       -1.04492   0.00000  -0.00064   0.00159   0.00095  -1.04397
   D72       -1.04476  -0.00001  -0.00058   0.00167   0.00109  -1.04367
   D73        3.10990   0.00000  -0.00060   0.00171   0.00110   3.11101
   D74        1.02648  -0.00001  -0.00068   0.00167   0.00099   1.02748
   D75        1.14198   0.00000  -0.00064   0.00166   0.00102   1.14300
   D76       -0.98654   0.00001  -0.00066   0.00169   0.00103  -0.98551
   D77       -3.06995   0.00000  -0.00074   0.00165   0.00092  -3.06904
   D78        3.14038  -0.00001   0.00061   0.00015   0.00076   3.14113
   D79       -0.98049   0.00004   0.00079   0.00003   0.00083  -0.97966
   D80        1.03556   0.00001   0.00065   0.00017   0.00081   1.03637
   D81        1.10825  -0.00002   0.00062   0.00003   0.00064   1.10890
   D82       -3.01261   0.00003   0.00080  -0.00009   0.00071  -3.01190
   D83       -0.99657   0.00000   0.00066   0.00004   0.00070  -0.99586
   D84       -1.08924   0.00000   0.00072   0.00008   0.00080  -1.08843
   D85        1.07308   0.00005   0.00090  -0.00004   0.00087   1.07395
   D86        3.08913   0.00002   0.00076   0.00009   0.00086   3.08999
   D87        3.10216   0.00000   0.00009  -0.00038  -0.00029   3.10188
   D88       -0.01093   0.00000   0.00018  -0.00027  -0.00010  -0.01102
   D89        2.39610   0.00002   0.00167   0.00100   0.00267   2.39877
   D90       -1.74107   0.00001   0.00135   0.00134   0.00270  -1.73837
   D91        0.31050   0.00000   0.00170   0.00116   0.00286   0.31336
   D92        0.18537   0.00003   0.00136   0.00109   0.00246   0.18783
   D93        2.33139   0.00002   0.00105   0.00144   0.00249   2.33388
   D94       -1.90023   0.00001   0.00139   0.00125   0.00265  -1.89758
   D95       -1.78094   0.00001   0.00163   0.00109   0.00272  -1.77821
   D96        0.36508   0.00000   0.00132   0.00144   0.00276   0.36784
   D97        2.41665  -0.00001   0.00166   0.00125   0.00291   2.41956
   D98        0.83507   0.00000  -0.00130  -0.00014  -0.00144   0.83363
   D99       -2.33496   0.00000  -0.00138  -0.00025  -0.00163  -2.33659
   D100       3.06592  -0.00002  -0.00113  -0.00018  -0.00132   3.06461
   D101      -0.10411  -0.00002  -0.00122  -0.00029  -0.00151  -0.10561
   D102      -1.21461   0.00001  -0.00127  -0.00029  -0.00156  -1.21616
   D103       1.89855   0.00001  -0.00136  -0.00039  -0.00175   1.89680
         Item               Value     Threshold  Converged?
 Maximum Force            0.000164     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.012173     0.001800     NO 
 RMS     Displacement     0.002638     0.001200     NO 
 Predicted change in Energy=-5.367529D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 09:50:24 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.802161    0.153973    0.453018
      2          6           0       -3.986394   -0.827477    0.328114
      3          6           0       -5.272189   -0.154830   -0.140070
      4          1           0       -5.505207    0.714145    0.468478
      5          1           0       -6.096974   -0.854648   -0.050115
      6          1           0       -5.209718    0.159897   -1.174603
      7          6           0       -3.652214   -2.053013   -0.516907
      8          1           0       -2.750965   -2.560007   -0.182504
      9          1           0       -3.522453   -1.788507   -1.562380
     10          1           0       -4.462662   -2.771597   -0.457417
     11          6           0       -2.130689    0.549572   -0.846121
     12          8           0       -0.932141    0.607886   -0.976173
     13          7           0       -1.757294   -0.342943    1.366424
     14          1           0       -2.048013   -0.175763    2.317232
     15          1           0       -1.659199   -1.344009    1.272036
     16         29           0        0.071687    0.463606    1.049089
     17          1           0        4.444845   -1.067851   -0.661446
     18          1           0        5.329109    1.056014    0.243964
     19          1           0        4.246855    1.970710   -0.798894
     20          6           0        4.782404    1.031100   -0.693799
     21          6           0        3.844945   -0.168561   -0.758808
     22          1           0        2.497612    0.649889   -2.271089
     23          6           0        3.103070   -0.234953   -2.090154
     24          1           0        2.455509   -1.104519   -2.156026
     25          8           0        2.733215   -2.540264    0.391550
     26          6           0        2.894115   -0.179686    0.450861
     27          1           0        5.503581    0.976709   -1.502289
     28          7           0        1.972556    0.966904    0.525473
     29          6           0        2.064615   -1.437453    0.534690
     30          8           0        0.868797   -1.417904    0.750684
     31          1           0        2.157466   -3.303576    0.489778
     32          1           0        3.819321   -0.298232   -2.902039
     33         17           0       -0.393252    2.441228    2.101166
     34          1           0       -4.157271   -1.160556    1.349597
     35          1           0       -3.168547    1.087658    0.871059
     36          8           0       -2.962665    0.869511   -1.802714
     37          1           0       -2.475242    1.148278   -2.581885
     38          1           0        3.497503   -0.183572    1.354388
     39          1           0        2.313809    1.659083    1.172976
     40          1           0        1.902716    1.429769   -0.368883
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543131   0.000000
     3  C    2.558935   1.524768   0.000000
     4  H    2.760523   2.168661   1.086161   0.000000
     5  H    3.482277   2.144375   1.085407   1.755061   0.000000
     6  H    2.906116   2.174761   1.083150   1.759039   1.755277
     7  C    2.556194   1.525672   2.523772   3.473000   2.762395
     8  H    2.787866   2.188305   3.484716   4.327782   3.757866
     9  H    2.890307   2.170896   2.784500   3.784040   3.128449
    10  H    3.484984   2.150230   2.757447   3.754274   2.551776
    11  C    1.514970   2.592052   3.296014   3.625276   4.282158
    12  O    2.396998   3.617996   4.485178   4.797004   5.447210
    13  N    1.474105   2.506342   3.828759   3.996323   4.593610
    14  H    2.037833   2.852831   4.053897   4.020202   4.739125
    15  H    2.054533   2.563909   4.057325   4.435480   4.656329
    16  Cu   2.951301   4.319111   5.509407   5.612631   6.403001
    17  H    7.433302   8.492515   9.773750  10.171321  10.561682
    18  H    8.183821   9.504379  10.677131  10.842033  11.588463
    19  H    7.386234   8.768489   9.775693   9.914026  10.748866
    20  C    7.720763   9.021665  10.139422  10.357910  11.060346
    21  C    6.764361   7.933817   9.138115   9.471576   9.990732
    22  H    5.979489   7.140085   8.096828   8.458988   9.003515
    23  C    6.441331   7.513961   8.599663   9.030494   9.443865
    24  H    6.002833   6.909835   8.042592   8.577212   8.811484
    25  O    6.156548   6.934754   8.370150   8.858256   9.000478
    26  C    5.706041   6.912027   8.187694   8.446766   9.030296
    27  H    8.572367   9.831841  10.920313  11.186880  11.833662
    28  N    4.843969   6.226383   7.361220   7.482251   8.292567
    29  C    5.121017   6.085183   7.478576   7.869940   8.203243
    30  O    4.004415   4.909180   6.332496   6.727050   7.034238
    31  H    6.045982   6.626026   8.093891   8.652115   8.626964
    32  H    7.436728   8.464230   9.502873   9.966550  10.333247
    33  Cl   3.708203   5.170959   5.963781   5.637426   6.929882
    34  H    2.090015   1.087919   2.115097   2.471398   2.411478
    35  H    1.086629   2.152070   2.644138   2.400326   3.632740
    36  O    2.371937   2.910021   3.024493   3.412766   3.983494
    37  H    3.210320   3.828222   3.934902   4.321328   4.851651
    38  H    6.372768   7.581330   8.896163   9.090628   9.719926
    39  H    5.381157   6.825638   7.909597   7.907354   8.863186
    40  H    4.943587   6.345281   7.351365   7.489367   8.325576
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784844   0.000000
     8  H    3.798369   1.086792   0.000000
     9  H    2.606437   1.086193   1.759108   0.000000
    10  H    3.109036   1.084771   1.746498   1.752542   0.000000
    11  C    3.120924   3.032634   3.239538   2.813654   4.076684
    12  O    4.305547   3.832767   3.738124   3.577157   4.914732
    13  N    4.316121   3.172065   2.881308   3.712591   4.067404
    14  H    4.722495   3.758972   3.525258   4.452674   4.501951
    15  H    4.566614   2.770399   2.187759   3.420995   3.590044
    16  Cu   5.738491   4.759532   4.315834   4.980926   5.770304
    17  H    9.745834   8.158051   7.364482   8.050395   9.071276
    18  H   10.671562   9.534627   8.862565   9.471236  10.536665
    19  H    9.635714   8.869338   8.359235   8.664685   9.922790
    20  C   10.041548   8.982529   8.361168   8.813358   9.999382
    21  C    9.070154   7.734149   7.039685   7.586073   8.711083
    22  H    7.800341   6.942852   6.497167   6.533699   7.965010
    23  C    8.372370   7.170377   6.581392   6.825659   8.144979
    24  H    7.830558   6.394578   5.755050   6.046179   7.316113
    25  O    8.534278   6.468107   5.514178   6.596693   7.249476
    26  C    8.272216   6.877525   6.159059   6.914752   7.852715
    27  H   10.749388   9.694265   9.076768   9.440303  10.698951
    28  N    7.424727   6.468731   5.937338   6.492037   7.506962
    29  C    7.641278   5.845245   4.996428   5.977981   6.735692
    30  O    6.568449   4.738110   3.908697   4.977016   5.631735
    31  H    8.309104   6.027412   5.009745   6.226416   6.708671
    32  H    9.204209   8.036911   7.461914   7.610339   8.982481
    33  Cl   6.255675   6.137861   5.982166   6.411250   7.090838
    34  H    3.036911   2.129647   2.506690   3.045804   2.440085
    35  H    3.035103   3.467592   3.819664   3.784071   4.281755
    36  O    2.438713   3.266485   3.798880   2.726937   4.161428
    37  H    3.230278   3.987187   4.425430   3.280358   4.881457
    38  H    9.073559   7.623320   6.859507   7.769371   8.564154
    39  H    8.022602   7.226949   6.729783   7.309583   8.258914
    40  H    7.269696   6.558119   6.132682   6.419828   7.627408
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.206993   0.000000
    13  N    2.414821   2.659458   0.000000
    14  H    3.246498   3.564519   1.008217   0.000000
    15  H    2.880024   3.064793   1.010280   1.615057   0.000000
    16  Cu   2.906831   2.264989   2.023955   2.551491   2.512597
    17  H    6.774054   5.640844   6.565385   7.198996   6.408898
    18  H    7.556014   6.394748   7.309863   7.761291   7.460127
    19  H    6.534136   5.358238   6.789065   7.344586   7.082203
    20  C    6.931517   5.737148   6.992866   7.561576   7.141422
    21  C    6.019264   4.844653   5.994339   6.647483   5.983445
    22  H    4.843735   3.666303   5.685196   6.511306   5.814504
    23  C    5.436482   4.270159   5.965126   6.779543   5.934100
    24  H    5.048275   3.974991   5.543948   6.415164   5.360950
    25  O    5.893766   5.021588   5.093454   5.670913   4.636765
    26  C    5.240481   4.158958   4.743471   5.282801   4.771022
    27  H    7.674313   6.467715   7.917784   8.540697   8.024215
    28  N    4.346499   3.289544   4.041618   4.547643   4.368904
    29  C    4.843086   3.930224   4.061615   4.656503   3.797262
    30  O    3.926533   3.213913   2.903624   3.536207   2.582253
    31  H    5.917740   5.195595   4.985900   5.550572   4.361051
    32  H    6.352023   5.206381   7.022850   7.853751   6.966401
    33  Cl   3.909418   3.622370   3.186230   3.103798   4.076531
    34  H    3.442782   4.351788   2.535481   2.520933   2.505999
    35  H    2.077352   2.940061   2.069696   2.223342   2.889969
    36  O    1.307523   2.207861   3.600889   4.347775   4.006593
    37  H    1.868166   2.291614   4.281160   5.092834   4.661559
    38  H    6.087387   5.067511   5.257227   5.628488   5.286301
    39  H    5.006129   4.032375   4.540860   4.868416   4.981282
    40  H    4.155822   3.013421   4.421478   5.039961   4.803510
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.939211   0.000000
    18  H    5.351603   2.472345   0.000000
    19  H    4.808164   3.048105   1.759402   0.000000
    20  C    5.054757   2.126168   1.085774   1.086611   0.000000
    21  C    4.231502   1.085395   2.169764   2.177066   1.523891
    22  H    4.116236   3.055045   3.808911   2.640413   2.802399
    23  C    4.419516   2.129621   3.474184   2.800098   2.524453
    24  H    4.291199   2.488488   4.322665   3.808906   3.480434
    25  O    4.066858   2.491281   4.437754   4.904809   4.258146
    26  C    2.955978   2.104953   2.738422   2.831254   2.518310
    27  H    6.023145   2.451156   1.756738   1.749903   1.084763
    28  N    2.034892   3.414852   3.369515   2.816738   3.063657
    29  C    2.801856   2.689395   4.118109   4.261009   3.871605
    30  O    2.065069   3.860670   5.125565   5.029431   4.837405
    31  H    4.342230   3.399395   5.396829   5.817587   5.203900
    32  H    5.498780   2.450276   3.743097   3.123156   2.751541
    33  Cl   2.287799   6.584287   6.173607   5.492024   6.048777
    34  H    4.540076   8.834550   9.804438   9.222265   9.428500
    35  H    3.304580   8.059685   8.520821   7.652236   8.103678
    36  O    4.183878   7.741258   8.542669   7.361894   7.825721
    37  H    4.487716   7.515778   8.300713   7.003003   7.500136
    38  H    3.499752   2.396454   2.474751   3.136731   2.705822
    39  H    2.543939   3.916961   3.212287   2.778858   3.158033
    40  H    2.509340   3.575768   3.500777   2.443873   2.925254
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184528   0.000000
    23  C    1.525539   1.087319   0.000000
    24  H    2.181460   1.758682   1.086195   0.000000
    25  O    2.860812   4.161999   3.407361   2.937452   0.000000
    26  C    1.538669   2.873052   2.550192   2.800634   2.366799
    27  H    2.148367   3.119890   2.752484   3.748283   4.861137
    28  N    2.538602   2.863031   3.092576   3.422641   3.591207
    29  C    2.540237   3.523760   3.068257   2.739269   1.297578
    30  O    3.563269   4.007484   3.802856   3.326384   2.205612
    31  H    3.772913   4.834043   4.119061   3.453253   0.961135
    32  H    2.147303   1.744691   1.084517   1.751177   4.129657
    33  Cl   5.740450   5.539188   6.078929   6.229883   6.124774
    34  H    8.334559   7.789387   8.087099   7.484743   7.092266
    35  H    7.309146   6.493851   7.060542   6.752694   6.944245
    36  O    6.964976   5.484728   6.172164   5.777390   6.991739
    37  H    6.708386   5.007421   5.768249   5.437716   7.040930
    38  H    2.141621   3.852081   3.467433   3.775831   2.658043
    39  H    3.068623   3.593583   3.854650   4.328953   4.291975
    40  H    2.545378   2.140211   2.678605   3.149933   4.126639
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458519   0.000000
    28  N    1.472924   4.071861   0.000000
    29  C    1.508999   4.669470   2.406136   0.000000
    30  O    2.392696   5.682542   2.637483   1.215326   0.000000
    31  H    3.209806   5.786679   4.274630   1.868971   2.298804
    32  H    3.480230   2.534069   4.093770   4.023423   4.827179
    33  Cl   4.516578   7.064159   3.202107   4.851714   4.278957
    34  H    7.175784  10.297243   6.540645   6.281130   5.068163
    35  H    6.207946   8.991712   5.154120   5.820250   4.753154
    36  O    6.362491   8.472253   5.457687   6.004922   5.141227
    37  H    6.308014   8.053358   5.428764   6.083531   5.373445
    38  H    1.086486   3.678478   2.082344   2.072991   2.966165
    39  H    2.058951   4.218687   1.007386   3.171442   3.425528
    40  H    2.060388   3.802118   1.009453   3.010584   3.229809
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.826829   0.000000
    33  Cl   6.488876   7.091014   0.000000
    34  H    6.723668   9.079980   5.263606   0.000000
    35  H    6.913373   8.061468   3.323790   2.502207   0.000000
    36  O    6.991847   6.969037   4.930767   3.935140   2.690546
    37  H    7.121524   6.466562   5.285581   4.859680   3.522381
    38  H    3.503951   4.270116   4.752392   7.716870   6.803371
    39  H    5.011905   4.764808   2.966727   7.060909   5.520318
    40  H    4.817338   3.616109   3.520747   6.810756   5.231845
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960416   0.000000
    38  H    7.267053   7.276109   0.000000
    39  H    6.108955   6.106956   2.197594   0.000000
    40  H    5.103107   4.913566   2.848838   1.612114   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.42D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.718751    0.169396    0.069244
      2          6           0       -3.909005   -0.723924    0.477322
      3          6           0       -5.174628   -0.433722   -0.321991
      4          1           0       -5.415394    0.625296   -0.305936
      5          1           0       -6.008613   -0.971066    0.118280
      6          1           0       -5.080689   -0.746684   -1.354679
      7          6           0       -3.564262   -2.210092    0.465828
      8          1           0       -2.677683   -2.439559    1.051011
      9          1           0       -3.403272   -2.570426   -0.546129
     10          1           0       -4.383273   -2.779870    0.891623
     11          6           0       -2.008011   -0.219277   -1.210957
     12          8           0       -0.805823   -0.234951   -1.317411
     13          7           0       -1.704354    0.271103    1.133970
     14          1           0       -2.019271    0.936577    1.822790
     15          1           0       -1.613861   -0.612857    1.614690
     16         29           0        0.140701    0.777604    0.473956
     17          1           0        4.543285   -1.416517    0.027976
     18          1           0        5.423916    0.858248   -0.375042
     19          1           0        4.379924    1.031627   -1.780572
     20          6           0        4.902850    0.312601   -1.155854
     21          6           0        3.955415   -0.727146   -0.569736
     22          1           0        2.658325   -0.896488   -2.319320
     23          6           0        3.249610   -1.527359   -1.660042
     24          1           0        2.595317   -2.291218   -1.249871
     25          8           0        2.788655   -2.066846    1.672611
     26          6           0        2.971779   -0.070494    0.414525
     27          1           0        5.645290   -0.177090   -1.776898
     28          7           0        2.060187    0.917853   -0.186870
     29          6           0        2.127596   -1.075084    1.159662
     30          8           0        0.926575   -0.946899    1.294325
     31          1           0        2.202730   -2.650681    2.162110
     32          1           0        3.987129   -2.026359   -2.279108
     33         17           0       -0.332790    3.003161    0.235788
     34          1           0       -4.111132   -0.434207    1.506290
     35          1           0       -3.086959    1.175413   -0.112732
     36          8           0       -2.810218   -0.490659   -2.207166
     37          1           0       -2.298859   -0.688695   -2.995641
     38          1           0        3.550149    0.432568    1.184505
     39          1           0        2.390591    1.855456   -0.023897
     40          1           0        2.019537    0.805049   -1.189176
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5182478      0.1928385      0.1750225
 Leave Link  202 at Mon Jul 26 09:50:25 2021, MaxMem=  4294967296 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2165.0368121536 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2763
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.95D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     185
 GePol: Fraction of low-weight points (<1% of avg)   =       6.70%
 GePol: Cavity surface area                          =    371.038 Ang**2
 GePol: Cavity volume                                =    401.615 Ang**3
 Leave Link  301 at Mon Jul 26 09:50:25 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.82D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Jul 26 09:50:26 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 09:50:26 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000492    0.000045   -0.000018 Ang=  -0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Mon Jul 26 09:50:27 2021, MaxMem=  4294967296 cpu:        20.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22902507.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.33D-15 for   2759.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.49D-15 for   2317    837.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for    137.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.28D-10 for   2480   2465.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.13D-14 for    147.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.16D-14 for   1707    137.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for    126.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.65D-16 for   2728   2575.
 E= -2905.10970163616    
 DIIS: error= 6.23D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10970163616     IErMin= 1 ErrMin= 6.23D-05
 ErrMax= 6.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-05 BMatP= 3.28D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=1.11D-04 MaxDP=2.24D-02              OVMax= 5.17D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.80D-05    CP:  9.98D-01
 E= -2905.10971302018     Delta-E=       -0.000011384018 Rises=F Damp=F
 DIIS: error= 1.40D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10971302018     IErMin= 2 ErrMin= 1.40D-05
 ErrMax= 1.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-07 BMatP= 3.28D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.954D-01 0.110D+01
 Coeff:     -0.954D-01 0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=2.53D-03 DE=-1.14D-05 OVMax= 1.18D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.07D-06    CP:  9.98D-01  1.10D+00
 E= -2905.10971333633     Delta-E=       -0.000000316147 Rises=F Damp=F
 DIIS: error= 7.06D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10971333633     IErMin= 3 ErrMin= 7.06D-06
 ErrMax= 7.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 8.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.547D-01 0.467D+00 0.588D+00
 Coeff:     -0.547D-01 0.467D+00 0.588D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.60D-06 MaxDP=3.05D-04 DE=-3.16D-07 OVMax= 4.93D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  9.98D-01  1.10D+00  9.38D-01
 E= -2905.10971340113     Delta-E=       -0.000000064805 Rises=F Damp=F
 DIIS: error= 2.46D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10971340113     IErMin= 4 ErrMin= 2.46D-06
 ErrMax= 2.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 3.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-02-0.215D-01 0.191D+00 0.833D+00
 Coeff:     -0.290D-02-0.215D-01 0.191D+00 0.833D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.95D-07 MaxDP=6.17D-05 DE=-6.48D-08 OVMax= 2.84D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.48D-07    CP:  9.98D-01  1.10D+00  1.00D+00  1.04D+00
 E= -2905.10971340868     Delta-E=       -0.000000007545 Rises=F Damp=F
 DIIS: error= 2.51D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10971340868     IErMin= 4 ErrMin= 2.46D-06
 ErrMax= 2.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-09 BMatP= 2.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-02-0.453D-01 0.673D-01 0.468D+00 0.508D+00
 Coeff:      0.215D-02-0.453D-01 0.673D-01 0.468D+00 0.508D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=2.35D-05 DE=-7.55D-09 OVMax= 1.63D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.39D-07    CP:  9.98D-01  1.10D+00  1.01D+00  1.06D+00  9.48D-01
 E= -2905.10971341086     Delta-E=       -0.000000002186 Rises=F Damp=F
 DIIS: error= 2.19D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10971341086     IErMin= 6 ErrMin= 2.19D-06
 ErrMax= 2.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 8.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.988D-03-0.918D-02-0.119D-01 0.496D-03 0.136D+00 0.883D+00
 Coeff:      0.988D-03-0.918D-02-0.119D-01 0.496D-03 0.136D+00 0.883D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=3.15D-05 DE=-2.19D-09 OVMax= 2.43D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  9.98D-01  1.10D+00  1.01D+00  1.10D+00  1.02D+00
                    CP:  1.30D+00
 E= -2905.10971341296     Delta-E=       -0.000000002098 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10971341296     IErMin= 7 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.542D-03 0.176D-01-0.385D-01-0.229D+00-0.193D+00 0.436D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.542D-03 0.176D-01-0.385D-01-0.229D+00-0.193D+00 0.436D+00
 Coeff:      0.101D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=1.59D-05 DE=-2.10D-09 OVMax= 3.48D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.21D-08    CP:  9.98D-01  1.10D+00  1.01D+00  1.12D+00  1.19D+00
                    CP:  1.72D+00  1.60D+00
 E= -2905.10971341542     Delta-E=       -0.000000002458 Rises=F Damp=F
 DIIS: error= 1.71D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10971341542     IErMin= 8 ErrMin= 1.71D-06
 ErrMax= 1.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-10 BMatP= 1.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-02 0.278D-01-0.155D-01-0.187D+00-0.335D+00-0.826D+00
 Coeff-Com:  0.752D+00 0.159D+01
 Coeff:     -0.182D-02 0.278D-01-0.155D-01-0.187D+00-0.335D+00-0.826D+00
 Coeff:      0.752D+00 0.159D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.98D-07 MaxDP=3.49D-05 DE=-2.46D-09 OVMax= 7.64D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.99D-08    CP:  9.98D-01  1.10D+00  1.01D+00  1.16D+00  1.47D+00
                    CP:  2.69D+00  3.00D+00  2.38D+00
 E= -2905.10971341907     Delta-E=       -0.000000003649 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10971341907     IErMin= 9 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 8.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-03-0.371D-02 0.232D-01 0.104D+00 0.394D-01-0.620D+00
 Coeff-Com: -0.463D+00 0.474D+00 0.145D+01
 Coeff:     -0.210D-03-0.371D-02 0.232D-01 0.104D+00 0.394D-01-0.620D+00
 Coeff:     -0.463D+00 0.474D+00 0.145D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.85D-07 MaxDP=3.26D-05 DE=-3.65D-09 OVMax= 7.36D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  9.98D-01  1.10D+00  1.01D+00  1.19D+00  1.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00
 E= -2905.10971342060     Delta-E=       -0.000000001537 Rises=F Damp=F
 DIIS: error= 3.54D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10971342060     IErMin=10 ErrMin= 3.54D-07
 ErrMax= 3.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-11 BMatP= 2.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.323D-03-0.712D-02 0.102D-01 0.691D-01 0.829D-01-0.169D-01
 Coeff-Com: -0.303D+00-0.190D+00 0.455D+00 0.899D+00
 Coeff:      0.323D-03-0.712D-02 0.102D-01 0.691D-01 0.829D-01-0.169D-01
 Coeff:     -0.303D+00-0.190D+00 0.455D+00 0.899D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.48D-08 MaxDP=8.60D-06 DE=-1.54D-09 OVMax= 1.83D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.10D-08    CP:  9.98D-01  1.10D+00  1.00D+00  1.20D+00  1.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.26D+00
 E= -2905.10971342078     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 1.79D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10971342078     IErMin=11 ErrMin= 1.79D-07
 ErrMax= 1.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-12 BMatP= 4.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.885D-04-0.104D-02-0.389D-03 0.212D-02 0.128D-01 0.656D-01
 Coeff-Com: -0.808D-02-0.923D-01-0.709D-01 0.185D+00 0.908D+00
 Coeff:      0.885D-04-0.104D-02-0.389D-03 0.212D-02 0.128D-01 0.656D-01
 Coeff:     -0.808D-02-0.923D-01-0.709D-01 0.185D+00 0.908D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.71D-08 MaxDP=2.14D-06 DE=-1.73D-10 OVMax= 2.58D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  9.98D-01  1.10D+00  1.00D+00  1.20D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.78D+00  1.27D+00
                    CP:  1.16D+00
 E= -2905.10971342077     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.40D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2905.10971342078     IErMin=12 ErrMin= 1.40D-07
 ErrMax= 1.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-12 BMatP= 8.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.481D-04 0.141D-02-0.276D-02-0.167D-01-0.151D-01 0.288D-01
 Coeff-Com:  0.761D-01 0.821D-02-0.142D+00-0.154D+00 0.358D+00 0.858D+00
 Coeff:     -0.481D-04 0.141D-02-0.276D-02-0.167D-01-0.151D-01 0.288D-01
 Coeff:      0.761D-01 0.821D-02-0.142D+00-0.154D+00 0.358D+00 0.858D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.19D-08 MaxDP=2.49D-06 DE= 1.82D-12 OVMax= 1.27D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.72D-09    CP:  9.98D-01  1.10D+00  1.00D+00  1.20D+00  1.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.83D+00  1.27D+00
                    CP:  1.23D+00  1.57D+00
 E= -2905.10971342070     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2905.10971342078     IErMin=13 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 5.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.682D-04 0.955D-03-0.288D-03-0.435D-02-0.104D-01-0.407D-01
 Coeff-Com:  0.193D-01 0.629D-01 0.234D-01-0.146D+00-0.520D+00 0.139D+00
 Coeff-Com:  0.148D+01
 Coeff:     -0.682D-04 0.955D-03-0.288D-03-0.435D-02-0.104D-01-0.407D-01
 Coeff:      0.193D-01 0.629D-01 0.234D-01-0.146D+00-0.520D+00 0.139D+00
 Coeff:      0.148D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.58D-08 MaxDP=3.26D-06 DE= 7.46D-11 OVMax= 2.15D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.17D-09    CP:  9.98D-01  1.10D+00  1.00D+00  1.20D+00  1.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.88D+00  1.27D+00
                    CP:  1.32D+00  2.42D+00  2.09D+00
 E= -2905.10971342083     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 9.29D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10971342083     IErMin=14 ErrMin= 9.29D-08
 ErrMax= 9.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-12 BMatP= 3.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-04-0.121D-02 0.312D-02 0.179D-01 0.124D-01-0.530D-01
 Coeff-Com: -0.864D-01 0.275D-01 0.179D+00 0.110D+00-0.682D+00-0.969D+00
 Coeff-Com:  0.725D+00 0.172D+01
 Coeff:      0.231D-04-0.121D-02 0.312D-02 0.179D-01 0.124D-01-0.530D-01
 Coeff:     -0.864D-01 0.275D-01 0.179D+00 0.110D+00-0.682D+00-0.969D+00
 Coeff:      0.725D+00 0.172D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.38D-08 MaxDP=3.80D-06 DE=-1.31D-10 OVMax= 3.95D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.08D-08    CP:  9.98D-01  1.10D+00  1.00D+00  1.20D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.26D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  2.70D+00
 E= -2905.10971342085     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 4.29D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10971342085     IErMin=15 ErrMin= 4.29D-08
 ErrMax= 4.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-13 BMatP= 2.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.525D-04-0.120D-02 0.176D-02 0.118D-01 0.121D-01-0.132D-02
 Coeff-Com: -0.574D-01-0.212D-01 0.751D-01 0.139D+00-0.325D-01-0.568D+00
 Coeff-Com: -0.497D+00 0.853D+00 0.109D+01
 Coeff:      0.525D-04-0.120D-02 0.176D-02 0.118D-01 0.121D-01-0.132D-02
 Coeff:     -0.574D-01-0.212D-01 0.751D-01 0.139D+00-0.325D-01-0.568D+00
 Coeff:     -0.497D+00 0.853D+00 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=2.10D-06 DE=-1.64D-11 OVMax= 2.71D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.98D-09    CP:  9.98D-01  1.10D+00  1.00D+00  1.20D+00  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.97D+00  1.26D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
 E= -2905.10971342078     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2905.10971342085     IErMin=16 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-14 BMatP= 8.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-05 0.918D-04-0.428D-03-0.209D-02-0.104D-02 0.114D-01
 Coeff-Com:  0.101D-01-0.884D-02-0.275D-01-0.380D-02 0.143D+00 0.124D+00
 Coeff-Com: -0.225D+00-0.251D+00 0.156D+00 0.108D+01
 Coeff:      0.241D-05 0.918D-04-0.428D-03-0.209D-02-0.104D-02 0.114D-01
 Coeff:      0.101D-01-0.884D-02-0.275D-01-0.380D-02 0.143D+00 0.124D+00
 Coeff:     -0.225D+00-0.251D+00 0.156D+00 0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.02D-09 MaxDP=4.00D-07 DE= 7.09D-11 OVMax= 6.80D-07

 Error on total polarization charges =  0.01685
 SCF Done:  E(UBHandHLYP) =  -2905.10971342     A.U. after   16 cycles
            NFock= 16  Conv=0.40D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900719463899D+03 PE=-1.120438792382D+04 EE= 3.233521934342D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 09:58:03 2021, MaxMem=  4294967296 cpu:      7255.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12701567D+03


 **** Warning!!: The largest beta MO coefficient is  0.12993160D+03

 Leave Link  801 at Mon Jul 26 09:58:03 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Jul 26 09:58:04 2021, MaxMem=  4294967296 cpu:        19.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 09:58:04 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 10:12:35 2021, MaxMem=  4294967296 cpu:     13918.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.74D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.77D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.37D-01 1.72D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.02D-03 7.29D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.17D-05 7.94D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.68D-07 5.23D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.91D-09 4.90D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.34D-11 4.54D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.97D-13 4.13D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.12D-14 4.77D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.97D-16 1.37D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 11:35:16 2021, MaxMem=  4294967296 cpu:     79353.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Mon Jul 26 11:35:34 2021, MaxMem=  4294967296 cpu:       296.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 11:35:34 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 11:45:30 2021, MaxMem=  4294967296 cpu:      9529.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.17462155D+00-3.07789551D+00 9.06317642D-01
 Polarizability= 2.39462994D+02-2.17170263D+00 2.13105204D+02
                -2.54936597D+00-3.47387056D+00 1.97031974D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000470    0.000000038   -0.000001492
      2        6          -0.000000989    0.000002779   -0.000005053
      3        6           0.000000102    0.000006307   -0.000003469
      4        1           0.000000649    0.000005315    0.000000565
      5        1          -0.000000880    0.000007429   -0.000005734
      6        1           0.000001161    0.000010607   -0.000001568
      7        6          -0.000000183    0.000005582   -0.000007570
      8        1          -0.000005044   -0.000001546   -0.000013026
      9        1          -0.000001595    0.000010357   -0.000007262
     10        1          -0.000003780    0.000007883   -0.000011776
     11        6           0.000003582    0.000010141   -0.000001314
     12        8          -0.000000245    0.000010250   -0.000002060
     13        7          -0.000008294   -0.000002228    0.000006072
     14        1          -0.000001448   -0.000006452    0.000001466
     15        1          -0.000002922   -0.000001893   -0.000006737
     16       29           0.000002654    0.000016762    0.000001145
     17        1          -0.000003307   -0.000006326    0.000002201
     18        1          -0.000002195   -0.000005370    0.000000011
     19        1           0.000008174   -0.000006898    0.000021097
     20        6           0.000003239   -0.000005937   -0.000003291
     21        6          -0.000002527   -0.000005209    0.000006042
     22        1           0.000002626    0.000017571    0.000016180
     23        6           0.000023535    0.000009968    0.000007268
     24        1          -0.000012367    0.000002697    0.000005815
     25        8          -0.000002820   -0.000007722   -0.000005600
     26        6           0.000008587   -0.000011497    0.000015299
     27        1           0.000004262   -0.000002203    0.000006582
     28        7          -0.000018900    0.000009449   -0.000020434
     29        6           0.000021520   -0.000005020   -0.000011862
     30        8           0.000000466   -0.000032873    0.000005505
     31        1          -0.000002401   -0.000007162   -0.000011650
     32        1           0.000001343    0.000006273    0.000003330
     33       17           0.000003701   -0.000015039    0.000009889
     34        1          -0.000003531    0.000000582   -0.000003966
     35        1           0.000000997   -0.000000611   -0.000000697
     36        8           0.000001417    0.000010765    0.000001826
     37        1           0.000004329    0.000011945    0.000005834
     38        1           0.000000428   -0.000008025    0.000009077
     39        1          -0.000003366   -0.000010945    0.000020750
     40        1          -0.000015504   -0.000019745   -0.000021392
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000032873 RMS     0.000009085
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 11:45:30 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000129440 RMS     0.000016364
 Search for a local minimum.
 Step number  18 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16364D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.68D-06 DEPred=-5.37D-07 R= 3.14D+00
 TightC=F SS=  1.41D+00  RLast= 1.29D-02 DXNew= 3.5040D-01 3.8740D-02
 Trust test= 3.14D+00 RLast= 1.29D-02 DXMaxT set to 2.08D-01
 ITU=  1 -1  1 -1  0  0  1  1  1  0 -1  0  1  1  1  0 -1  0
     Eigenvalues ---    0.00079   0.00145   0.00192   0.00201   0.00249
     Eigenvalues ---    0.00292   0.00314   0.00364   0.00587   0.00789
     Eigenvalues ---    0.01026   0.01145   0.01932   0.01989   0.02377
     Eigenvalues ---    0.02845   0.03560   0.03654   0.03798   0.03876
     Eigenvalues ---    0.04003   0.04213   0.04416   0.04497   0.04599
     Eigenvalues ---    0.04635   0.04692   0.04705   0.04751   0.04803
     Eigenvalues ---    0.04845   0.04869   0.04899   0.04929   0.04967
     Eigenvalues ---    0.05023   0.05107   0.05239   0.05402   0.05875
     Eigenvalues ---    0.05951   0.06113   0.06316   0.07122   0.07954
     Eigenvalues ---    0.09035   0.09144   0.10556   0.11023   0.11614
     Eigenvalues ---    0.12622   0.12649   0.12885   0.12980   0.13449
     Eigenvalues ---    0.13614   0.14250   0.14360   0.15265   0.15372
     Eigenvalues ---    0.15504   0.15625   0.16105   0.16136   0.17252
     Eigenvalues ---    0.18168   0.19122   0.19165   0.19922   0.20238
     Eigenvalues ---    0.20652   0.21181   0.25452   0.25674   0.26338
     Eigenvalues ---    0.27267   0.27332   0.28314   0.30599   0.30657
     Eigenvalues ---    0.31666   0.32131   0.34321   0.34574   0.34852
     Eigenvalues ---    0.34887   0.35014   0.35042   0.35190   0.35236
     Eigenvalues ---    0.35297   0.35387   0.35510   0.35678   0.35852
     Eigenvalues ---    0.36049   0.36135   0.36164   0.36244   0.36340
     Eigenvalues ---    0.38405   0.42471   0.46884   0.47090   0.47617
     Eigenvalues ---    0.47930   0.48494   0.51942   0.55011   0.55295
     Eigenvalues ---    0.74927   0.85753   0.88897   1.45092
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-1.13282629D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -4.56D-06 SmlDif=  1.00D-05
 RMS Error=  0.7815507161D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    3.03596   -1.99697   -0.14929    0.08215    0.02814
 Iteration  1 RMS(Cart)=  0.00444628 RMS(Int)=  0.00000508
 Iteration  2 RMS(Cart)=  0.00001623 RMS(Int)=  0.00000018
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000018
 ITry= 1 IFail=0 DXMaxC= 2.01D-02 DCOld= 1.00D+10 DXMaxT= 2.08D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91609   0.00000  -0.00004   0.00002  -0.00003   2.91607
    R2        2.86288   0.00001   0.00001  -0.00001   0.00000   2.86288
    R3        2.78565   0.00001   0.00002  -0.00001   0.00001   2.78566
    R4        2.05343   0.00000   0.00001   0.00000   0.00000   2.05344
    R5        2.88139   0.00000   0.00001   0.00000   0.00001   2.88140
    R6        2.88310   0.00000   0.00000   0.00000   0.00000   2.88310
    R7        2.05587   0.00000   0.00000   0.00000   0.00001   2.05587
    R8        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
    R9        2.05112   0.00000   0.00000   0.00000   0.00000   2.05112
   R10        2.04686   0.00000   0.00000   0.00000   0.00000   2.04686
   R11        2.05374   0.00000   0.00000   0.00000   0.00000   2.05374
   R12        2.05261   0.00000  -0.00001   0.00000   0.00000   2.05260
   R13        2.04992   0.00000   0.00000   0.00000   0.00000   2.04992
   R14        2.28089   0.00000   0.00005  -0.00001   0.00004   2.28092
   R15        2.47086   0.00000  -0.00007   0.00001  -0.00005   2.47081
   R16        1.90525   0.00000   0.00001  -0.00001   0.00001   1.90526
   R17        1.90915   0.00000   0.00001   0.00000   0.00000   1.90915
   R18        3.82472   0.00000  -0.00017   0.00005  -0.00011   3.82461
   R19        3.84539   0.00000  -0.00049   0.00007  -0.00042   3.84497
   R20        4.32331  -0.00001   0.00013  -0.00002   0.00011   4.32342
   R21        2.05110   0.00000  -0.00002   0.00000  -0.00002   2.05108
   R22        2.05182  -0.00001  -0.00003   0.00000  -0.00003   2.05179
   R23        2.05340  -0.00001  -0.00002   0.00000  -0.00002   2.05338
   R24        2.87974   0.00000  -0.00003   0.00000  -0.00003   2.87971
   R25        2.04990   0.00000   0.00001   0.00000   0.00001   2.04992
   R26        2.88285  -0.00003  -0.00002   0.00000  -0.00003   2.88283
   R27        2.90766  -0.00001  -0.00013   0.00001  -0.00012   2.90754
   R28        2.05474   0.00001   0.00005  -0.00001   0.00004   2.05478
   R29        2.05261   0.00001   0.00004   0.00000   0.00004   2.05265
   R30        2.04944   0.00000  -0.00002   0.00000  -0.00002   2.04942
   R31        2.45207   0.00000   0.00001  -0.00001   0.00000   2.45207
   R32        1.81628   0.00000   0.00000   0.00000   0.00000   1.81628
   R33        2.78342   0.00005  -0.00001  -0.00001  -0.00002   2.78341
   R34        2.85159   0.00001   0.00007   0.00001   0.00008   2.85167
   R35        2.05316   0.00001   0.00008   0.00000   0.00008   2.05324
   R36        1.90368   0.00000   0.00003  -0.00001   0.00002   1.90370
   R37        1.90759   0.00002   0.00005   0.00001   0.00006   1.90765
   R38        2.29663   0.00000   0.00001   0.00001   0.00002   2.29665
   R39        1.81492   0.00000   0.00000   0.00000   0.00000   1.81493
    A1        2.02285   0.00000   0.00014  -0.00004   0.00010   2.02295
    A2        1.96029   0.00000   0.00010  -0.00001   0.00009   1.96038
    A3        1.89534   0.00000  -0.00003   0.00000  -0.00003   1.89531
    A4        1.88096   0.00001  -0.00007   0.00000  -0.00007   1.88089
    A5        1.82862  -0.00001  -0.00012   0.00003  -0.00008   1.82854
    A6        1.86530   0.00000  -0.00005   0.00002  -0.00003   1.86527
    A7        1.97297  -0.00001  -0.00008   0.00000  -0.00007   1.97290
    A8        1.96885   0.00001   0.00007   0.00000   0.00007   1.96893
    A9        1.81240   0.00000   0.00000   0.00000   0.00001   1.81241
   A10        1.94873   0.00000  -0.00001   0.00000  -0.00001   1.94872
   A11        1.86598   0.00000   0.00000   0.00000   0.00000   1.86598
   A12        1.88443   0.00000   0.00002   0.00000   0.00001   1.88444
   A13        1.94101   0.00000   0.00000   0.00000   0.00000   1.94101
   A14        1.90807   0.00000   0.00001   0.00000   0.00001   1.90808
   A15        1.95284   0.00000  -0.00001   0.00000   0.00000   1.95284
   A16        1.88218   0.00000  -0.00001   0.00000   0.00000   1.88217
   A17        1.89129   0.00000   0.00000   0.00000   0.00000   1.89129
   A18        1.88633   0.00000   0.00000   0.00000   0.00000   1.88633
   A19        1.96704   0.00001   0.00005   0.00000   0.00005   1.96709
   A20        1.94299   0.00000  -0.00002   0.00001  -0.00001   1.94298
   A21        1.91569   0.00000  -0.00004   0.00000  -0.00004   1.91564
   A22        1.88672   0.00000   0.00000   0.00001   0.00001   1.88673
   A23        1.86885   0.00000   0.00001  -0.00001   0.00000   1.86885
   A24        1.87900   0.00000   0.00001  -0.00001   0.00000   1.87900
   A25        2.14735   0.00001  -0.00010   0.00002  -0.00008   2.14728
   A26        1.99243   0.00000   0.00011  -0.00002   0.00008   1.99251
   A27        2.14265  -0.00001  -0.00001   0.00000  -0.00001   2.14265
   A28        1.90082   0.00000   0.00005  -0.00001   0.00004   1.90086
   A29        1.92299   0.00001   0.00004   0.00000   0.00004   1.92303
   A30        1.99221   0.00000  -0.00038   0.00010  -0.00028   1.99192
   A31        1.85502   0.00000   0.00003  -0.00001   0.00002   1.85504
   A32        1.92022   0.00000  -0.00008   0.00000  -0.00009   1.92013
   A33        1.86761   0.00000   0.00037  -0.00009   0.00029   1.86790
   A34        1.65964  -0.00002  -0.00021   0.00004  -0.00017   1.65947
   A35        1.66531  -0.00002   0.00023   0.00001   0.00025   1.66555
   A36        1.88794  -0.00001  -0.00003   0.00001  -0.00003   1.88791
   A37        1.94406   0.00000   0.00004  -0.00001   0.00002   1.94408
   A38        1.88611   0.00000  -0.00003   0.00000  -0.00003   1.88608
   A39        1.95348   0.00000  -0.00012   0.00000  -0.00011   1.95337
   A40        1.87438   0.00000   0.00007   0.00000   0.00008   1.87446
   A41        1.91528   0.00000   0.00007   0.00000   0.00008   1.91536
   A42        1.88433  -0.00001   0.00012  -0.00002   0.00010   1.88443
   A43        1.88705   0.00002   0.00014   0.00002   0.00016   1.88721
   A44        1.83903   0.00000   0.00013  -0.00001   0.00012   1.83915
   A45        1.95051  -0.00001  -0.00020  -0.00001  -0.00022   1.95029
   A46        1.93083   0.00003   0.00016   0.00001   0.00018   1.93100
   A47        1.96630  -0.00002  -0.00031   0.00000  -0.00030   1.96600
   A48        1.96124  -0.00002  -0.00029  -0.00009  -0.00038   1.96086
   A49        1.95809   0.00000   0.00014   0.00005   0.00019   1.95828
   A50        1.91207   0.00001   0.00010  -0.00001   0.00008   1.91215
   A51        1.88538   0.00001   0.00005   0.00005   0.00011   1.88549
   A52        1.86571   0.00001  -0.00010  -0.00002  -0.00011   1.86560
   A53        1.87719   0.00000   0.00011   0.00002   0.00013   1.87732
   A54        1.93375   0.00001  -0.00004   0.00000  -0.00003   1.93372
   A55        2.00516  -0.00005  -0.00007   0.00005  -0.00002   2.00513
   A56        1.97077  -0.00003   0.00022  -0.00004   0.00018   1.97095
   A57        1.88665   0.00002   0.00035  -0.00002   0.00032   1.88698
   A58        1.87769   0.00008  -0.00014  -0.00003  -0.00017   1.87752
   A59        1.88402   0.00000  -0.00013  -0.00001  -0.00014   1.88388
   A60        1.82978  -0.00002  -0.00025   0.00005  -0.00020   1.82958
   A61        1.98773   0.00013  -0.00012  -0.00004  -0.00016   1.98757
   A62        1.89757  -0.00005   0.00009   0.00007   0.00016   1.89774
   A63        1.85122  -0.00004  -0.00026  -0.00011  -0.00037   1.85085
   A64        1.93423  -0.00005   0.00015   0.00001   0.00016   1.93440
   A65        1.93408  -0.00003  -0.00026   0.00003  -0.00023   1.93386
   A66        1.85235   0.00004   0.00042   0.00004   0.00045   1.85280
   A67        2.00317  -0.00002   0.00008   0.00003   0.00012   2.00329
   A68        2.14156  -0.00002  -0.00002  -0.00001  -0.00003   2.14153
   A69        2.13808   0.00004  -0.00007  -0.00002  -0.00009   2.13799
   A70        1.91945   0.00000  -0.00001   0.00000  -0.00001   1.91944
   A71        3.32494  -0.00004   0.00003   0.00005   0.00008   3.32502
   A72        3.16071   0.00002   0.00091  -0.00011   0.00080   3.16151
    D1       -1.35689   0.00001  -0.00007   0.00004  -0.00002  -1.35691
    D2        0.87488   0.00000  -0.00008   0.00004  -0.00004   0.87484
    D3        2.91055   0.00001  -0.00003   0.00004   0.00001   2.91056
    D4        2.75376  -0.00001  -0.00017   0.00009  -0.00009   2.75367
    D5       -1.29767  -0.00001  -0.00019   0.00009  -0.00011  -1.29777
    D6        0.73801  -0.00001  -0.00014   0.00008  -0.00006   0.73795
    D7        0.69464   0.00000  -0.00015   0.00006  -0.00008   0.69456
    D8        2.92641   0.00000  -0.00016   0.00006  -0.00010   2.92630
    D9       -1.32110   0.00000  -0.00011   0.00006  -0.00005  -1.32115
   D10       -2.38027  -0.00001  -0.00091   0.00040  -0.00051  -2.38078
   D11        0.80199   0.00000  -0.00082   0.00036  -0.00046   0.80153
   D12       -0.16734   0.00000  -0.00072   0.00035  -0.00037  -0.16771
   D13        3.01492   0.00001  -0.00063   0.00032  -0.00031   3.01460
   D14        1.81470   0.00000  -0.00087   0.00039  -0.00047   1.81422
   D15       -1.28623   0.00000  -0.00078   0.00036  -0.00042  -1.28665
   D16       -1.38398   0.00000   0.00085  -0.00027   0.00058  -1.38340
   D17        0.64429   0.00000   0.00094  -0.00028   0.00066   0.64495
   D18        2.74588   0.00000   0.00119  -0.00032   0.00087   2.74675
   D19        2.65021  -0.00001   0.00064  -0.00020   0.00044   2.65065
   D20       -1.60471  -0.00001   0.00073  -0.00022   0.00051  -1.60419
   D21        0.49688  -0.00001   0.00098  -0.00026   0.00072   0.49760
   D22        0.69284   0.00000   0.00083  -0.00025   0.00058   0.69342
   D23        2.72111   0.00000   0.00092  -0.00027   0.00066   2.72176
   D24       -1.46049   0.00000   0.00117  -0.00031   0.00086  -1.45963
   D25       -0.90310   0.00000  -0.00011   0.00005  -0.00005  -0.90316
   D26       -2.97953   0.00000  -0.00011   0.00005  -0.00005  -2.97958
   D27        1.21468   0.00000  -0.00011   0.00005  -0.00006   1.21463
   D28        3.13786   0.00000  -0.00013   0.00005  -0.00008   3.13778
   D29        1.06143   0.00000  -0.00013   0.00005  -0.00008   1.06135
   D30       -1.02754   0.00000  -0.00014   0.00005  -0.00008  -1.02762
   D31        1.08041   0.00000  -0.00014   0.00006  -0.00008   1.08033
   D32       -0.99601   0.00000  -0.00014   0.00006  -0.00008  -0.99610
   D33       -3.08499   0.00000  -0.00015   0.00006  -0.00009  -3.08508
   D34        0.92144   0.00000  -0.00006   0.00020   0.00014   0.92158
   D35       -1.20192   0.00000  -0.00008   0.00018   0.00010  -1.20182
   D36        3.00265   0.00000  -0.00005   0.00019   0.00014   3.00279
   D37       -3.11734   0.00000  -0.00011   0.00021   0.00009  -3.11724
   D38        1.04249   0.00000  -0.00013   0.00019   0.00005   1.04254
   D39       -1.03612   0.00000  -0.00010   0.00020   0.00009  -1.03603
   D40       -1.07099   0.00000  -0.00011   0.00020   0.00009  -1.07090
   D41        3.08883   0.00000  -0.00013   0.00018   0.00005   3.08888
   D42        1.01022   0.00000  -0.00010   0.00019   0.00009   1.01031
   D43        3.09581   0.00000  -0.00015   0.00004  -0.00011   3.09570
   D44       -0.00524   0.00000  -0.00006   0.00001  -0.00005  -0.00529
   D45        1.36382   0.00000   0.00070  -0.00029   0.00042   1.36423
   D46       -0.77898   0.00000   0.00098  -0.00034   0.00064  -0.77834
   D47       -2.78712   0.00000   0.00078  -0.00028   0.00050  -2.78663
   D48       -2.24517  -0.00002  -0.00604  -0.00002  -0.00606  -2.25123
   D49        1.86277  -0.00003  -0.00700   0.00000  -0.00700   1.85577
   D50       -0.16086  -0.00001  -0.00690  -0.00006  -0.00696  -0.16782
   D51        1.82970   0.00000  -0.00559  -0.00013  -0.00572   1.82398
   D52       -0.34554  -0.00001  -0.00655  -0.00011  -0.00666  -0.35220
   D53       -2.36917   0.00001  -0.00646  -0.00016  -0.00662  -2.37579
   D54       -0.16524  -0.00001  -0.00609  -0.00001  -0.00610  -0.17134
   D55       -2.34047  -0.00001  -0.00705   0.00001  -0.00704  -2.34752
   D56        1.91908   0.00001  -0.00696  -0.00005  -0.00700   1.91208
   D57        2.61107  -0.00002  -0.00709   0.00027  -0.00682   2.60425
   D58        0.44513   0.00000  -0.00727   0.00023  -0.00705   0.43809
   D59       -1.54036  -0.00001  -0.00767   0.00021  -0.00746  -1.54782
   D60       -1.03890   0.00000   0.00092   0.00025   0.00117  -1.03773
   D61       -3.11196  -0.00001   0.00079   0.00024   0.00103  -3.11092
   D62        0.96507   0.00001   0.00122   0.00024   0.00146   0.96653
   D63        3.12819   0.00000   0.00102   0.00025   0.00127   3.12946
   D64        1.05513   0.00000   0.00089   0.00024   0.00113   1.05627
   D65       -1.15102   0.00001   0.00132   0.00024   0.00156  -1.14946
   D66        1.04899   0.00000   0.00095   0.00024   0.00119   1.05018
   D67       -1.02407  -0.00001   0.00083   0.00023   0.00106  -1.02302
   D68        3.05295   0.00001   0.00126   0.00023   0.00149   3.05444
   D69       -3.11511   0.00000   0.00239   0.00085   0.00324  -3.11187
   D70        1.03956   0.00001   0.00243   0.00081   0.00324   1.04281
   D71       -1.04397   0.00000   0.00215   0.00076   0.00291  -1.04105
   D72       -1.04367   0.00000   0.00250   0.00084   0.00334  -1.04033
   D73        3.11101   0.00000   0.00255   0.00080   0.00335   3.11435
   D74        1.02748  -0.00001   0.00226   0.00075   0.00301   1.03049
   D75        1.14300   0.00000   0.00232   0.00084   0.00317   1.14617
   D76       -0.98551   0.00001   0.00237   0.00081   0.00317  -0.98234
   D77       -3.06904   0.00000   0.00208   0.00076   0.00284  -3.06620
   D78        3.14113  -0.00001   0.00229   0.00047   0.00277  -3.13928
   D79       -0.97966   0.00003   0.00222   0.00045   0.00267  -0.97700
   D80        1.03637   0.00001   0.00226   0.00047   0.00272   1.03910
   D81        1.10890  -0.00001   0.00200   0.00049   0.00249   1.11139
   D82       -3.01190   0.00003   0.00193   0.00047   0.00239  -3.00951
   D83       -0.99586   0.00000   0.00196   0.00049   0.00245  -0.99342
   D84       -1.08843   0.00000   0.00237   0.00050   0.00287  -1.08556
   D85        1.07395   0.00004   0.00230   0.00047   0.00277   1.07673
   D86        3.08999   0.00001   0.00234   0.00049   0.00283   3.09282
   D87        3.10188   0.00000  -0.00034   0.00000  -0.00034   3.10153
   D88       -0.01102   0.00000  -0.00007  -0.00003  -0.00011  -0.01113
   D89        2.39877   0.00001   0.00482  -0.00013   0.00469   2.40346
   D90       -1.73837   0.00000   0.00497  -0.00005   0.00492  -1.73345
   D91        0.31336   0.00000   0.00542   0.00002   0.00544   0.31880
   D92        0.18783   0.00002   0.00470  -0.00009   0.00461   0.19244
   D93        2.33388   0.00001   0.00485  -0.00002   0.00484   2.33871
   D94       -1.89758   0.00001   0.00530   0.00005   0.00536  -1.89222
   D95       -1.77821   0.00000   0.00512  -0.00013   0.00499  -1.77322
   D96        0.36784   0.00000   0.00527  -0.00005   0.00522   0.37305
   D97        2.41956  -0.00001   0.00572   0.00002   0.00574   2.42530
   D98        0.83363   0.00001  -0.00247   0.00014  -0.00234   0.83129
   D99       -2.33659   0.00000  -0.00274   0.00017  -0.00257  -2.33916
   D100       3.06461  -0.00002  -0.00252   0.00015  -0.00237   3.06224
   D101      -0.10561  -0.00002  -0.00278   0.00018  -0.00260  -0.10821
   D102      -1.21616   0.00001  -0.00285   0.00015  -0.00270  -1.21886
   D103       1.89680   0.00000  -0.00311   0.00019  -0.00293   1.89387
         Item               Value     Threshold  Converged?
 Maximum Force            0.000129     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.020103     0.001800     NO 
 RMS     Displacement     0.004448     0.001200     NO 
 Predicted change in Energy=-6.329255D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 11:45:30 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.803495    0.153045    0.453260
      2          6           0       -3.988534   -0.827543    0.329409
      3          6           0       -5.274529   -0.153639   -0.136428
      4          1           0       -5.506067    0.715035    0.473114
      5          1           0       -6.099680   -0.852942   -0.045830
      6          1           0       -5.213310    0.161835   -1.170809
      7          6           0       -3.656493   -2.052730   -0.516960
      8          1           0       -2.755182   -2.560708   -0.184224
      9          1           0       -3.528026   -1.787566   -1.562423
     10          1           0       -4.467443   -2.770694   -0.456828
     11          6           0       -2.133554    0.549183   -0.846504
     12          8           0       -0.935126    0.607298   -0.977929
     13          7           0       -1.757592   -0.345019    1.364859
     14          1           0       -2.047050   -0.178744    2.316214
     15          1           0       -1.659759   -1.346003    1.269323
     16         29           0        0.070791    0.462116    1.045956
     17          1           0        4.447658   -1.067584   -0.657734
     18          1           0        5.330969    1.055919    0.248523
     19          1           0        4.250715    1.970985   -0.796022
     20          6           0        4.785975    1.031300   -0.690228
     21          6           0        3.848376   -0.168127   -0.757200
     22          1           0        2.508250    0.652028   -2.274574
     23          6           0        3.110171   -0.234621   -2.090564
     24          1           0        2.459889   -1.102148   -2.156867
     25          8           0        2.736303   -2.539342    0.392162
     26          6           0        2.893863   -0.178365    0.449492
     27          1           0        5.508644    0.976994   -1.497400
     28          7           0        1.970083    0.966758    0.518787
     29          6           0        2.066076   -1.437293    0.533573
     30          8           0        0.870035   -1.419184    0.748513
     31          1           0        2.161502   -3.303317    0.490786
     32          1           0        3.828504   -0.301445   -2.900311
     33         17           0       -0.393033    2.438029    2.101851
     34          1           0       -4.158157   -1.161204    1.350914
     35          1           0       -3.168709    1.086694    0.872411
     36          8           0       -2.966552    0.869860   -1.801924
     37          1           0       -2.479964    1.149005   -2.581483
     38          1           0        3.494183   -0.179320    1.355117
     39          1           0        2.310292    1.663085    1.162397
     40          1           0        1.898455    1.424379   -0.378159
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543117   0.000000
     3  C    2.558866   1.524773   0.000000
     4  H    2.760457   2.168664   1.086161   0.000000
     5  H    3.482232   2.144385   1.085406   1.755058   0.000000
     6  H    2.906009   2.174764   1.083151   1.759040   1.755278
     7  C    2.556243   1.525672   2.523765   3.472995   2.762358
     8  H    2.788042   2.188341   3.484734   4.327812   3.757830
     9  H    2.890310   2.170885   2.784501   3.784054   3.128415
    10  H    3.485002   2.150199   2.757357   3.754176   2.551645
    11  C    1.514969   2.592122   3.296041   3.625292   4.282194
    12  O    2.396966   3.618176   4.485261   4.796940   5.447360
    13  N    1.474108   2.506410   3.828751   3.996247   4.593666
    14  H    2.037864   2.852665   4.053727   4.020032   4.738946
    15  H    2.054565   2.564260   4.057638   4.435754   4.656784
    16  Cu   2.950988   4.319118   5.509050   5.611904   6.402819
    17  H    7.436629   8.497141   9.778956  10.175126  10.567253
    18  H    8.186977   9.508265  10.681189  10.844722  11.592676
    19  H    7.391041   8.774029   9.781583   9.918816  10.754908
    20  C    7.725215   9.027013  10.145172  10.362409  11.066305
    21  C    6.768733   7.939314   9.144013   9.476247   9.996942
    22  H    5.992053   7.153885   8.111253   8.472487   9.018243
    23  C    6.449245   7.523260   8.609785   9.039571   9.454344
    24  H    6.007618   6.916584   8.050035   8.583438   8.819570
    25  O    6.159711   6.939569   8.375226   8.861952   9.006130
    26  C    5.706989   6.913989   8.189416   8.447339   9.032398
    27  H    8.577623   9.838190  10.927369  11.192650  11.840984
    28  N    4.842878   6.225794   7.359960   7.480527   8.291634
    29  C    5.123314   6.088660   7.482055   7.872327   8.207116
    30  O    4.006731   4.912370   6.335644   6.729443   7.037652
    31  H    6.049714   6.631625   8.099903   8.656737   8.633623
    32  H    7.445562   8.474311   9.514520   9.977346  10.345098
    33  Cl   3.708009   5.170410   5.962855   5.636010   6.928842
    34  H    2.090011   1.087922   2.115103   2.471369   2.411521
    35  H    1.086632   2.152038   2.643986   2.400169   3.632622
    36  O    2.371975   2.910018   3.024597   3.413050   3.983516
    37  H    3.210338   3.828292   3.935069   4.321596   4.851770
    38  H    6.370601   7.580457   8.894699   9.087481   9.718983
    39  H    5.379025   6.824391   7.906766   7.903757   8.861029
    40  H    4.941243   6.342590   7.348488   7.486975   8.322668
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784869   0.000000
     8  H    3.798418   1.086791   0.000000
     9  H    2.606474   1.086191   1.759111   0.000000
    10  H    3.108989   1.084771   1.746495   1.752537   0.000000
    11  C    3.120914   3.032803   3.239824   2.813803   4.076821
    12  O    4.305635   3.833286   3.738828   3.577728   4.915246
    13  N    4.316075   3.172278   2.881688   3.712730   4.067645
    14  H    4.722343   3.758857   3.525252   4.452575   4.501808
    15  H    4.566787   2.770779   2.188209   3.421138   3.590603
    16  Cu   5.738113   4.760231   4.317051   4.981586   5.771048
    17  H    9.752385   8.165022   7.371196   8.059056   9.078545
    18  H   10.676877   9.540657   8.868659   9.478752  10.542740
    19  H    9.642679   8.876491   8.366190   8.673113   9.929998
    20  C   10.048514   8.989801   8.368250   8.822094  10.006767
    21  C    9.077120   7.741609   7.046966   7.594885   8.718740
    22  H    7.815438   6.957656   6.511141   6.549459   7.979945
    23  C    8.383523   7.181190   6.591447   6.837853   8.156040
    24  H    7.838874   6.403361   5.763305   6.056260   7.325442
    25  O    8.540233   6.475425   5.521692   6.605104   7.257291
    26  C    8.274500   6.881456   6.163511   6.919392   7.856870
    27  H   10.757855   9.702589   9.084635   9.450314  10.707487
    28  N    7.423192   6.469037   5.938466   6.492068   7.507471
    29  C    7.645364   5.850657   5.002183   5.984136   6.741345
    30  O    6.571948   4.742600   3.913474   4.981875   5.636320
    31  H    8.316011   6.035610   5.018057   6.235697   6.717483
    32  H    9.217385   8.048138   7.471701   7.623453   8.993916
    33  Cl   6.255113   6.138018   5.982748   6.411766   7.090730
    34  H    3.036918   2.129657   2.506711   3.045805   2.440092
    35  H    3.034881   3.467602   3.819820   3.784031   4.281708
    36  O    2.438755   3.266295   3.798740   2.726632   4.161200
    37  H    3.230431   3.987177   4.425445   3.280299   4.881421
    38  H    9.072879   7.625386   6.862591   7.772382   8.566555
    39  H    8.018865   7.227036   6.731482   7.308735   8.259418
    40  H    7.266327   6.554922   6.129834   6.416056   7.624270
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207013   0.000000
    13  N    2.414761   2.659325   0.000000
    14  H    3.246559   3.564493   1.008221   0.000000
    15  H    2.879746   3.064412   1.010281   1.615076   0.000000
    16  Cu   2.906566   2.264742   2.023895   2.551374   2.512765
    17  H    6.779523   5.646426   6.566438   7.198307   6.410273
    18  H    7.561414   6.400734   7.311397   7.761115   7.462007
    19  H    6.540869   5.365229   6.792130   7.346372   7.085320
    20  C    6.938065   5.744001   6.995420   7.562614   7.144151
    21  C    6.025446   4.850969   5.996774   6.648461   5.986129
    22  H    4.857603   3.679692   5.695347   6.520450   5.824400
    23  C    5.445979   4.279160   5.970531   6.783785   5.939380
    24  H    5.054074   3.979727   5.546435   6.416668   5.363743
    25  O    5.898202   5.025722   5.094731   5.670526   4.638839
    26  C    5.242505   4.161244   4.743596   5.281786   4.771894
    27  H    7.681789   6.475238   7.920759   8.542124   8.027270
    28  N    4.344909   3.287798   4.041306   4.547557   4.368973
    29  C    4.846401   3.933473   4.062577   4.656131   3.798882
    30  O    3.929389   3.216495   2.904846   3.536348   2.583883
    31  H    5.922636   5.199918   4.987467   5.550410   4.363397
    32  H    6.363004   5.216660   7.028373   7.858073   6.971224
    33  Cl   3.910238   3.623602   3.185990   3.103099   4.076347
    34  H    3.442832   4.351901   2.535561   2.520676   2.506552
    35  H    2.077289   2.939807   2.069676   2.223515   2.890066
    36  O    1.307496   2.207849   3.600838   4.347887   4.006285
    37  H    1.868137   2.291584   4.281068   5.092913   4.661170
    38  H    6.086812   5.067608   5.254397   5.623964   5.285038
    39  H    5.002423   4.028452   4.541052   4.869297   4.982705
    40  H    4.152399   3.009407   4.419905   5.039510   4.801052
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.939585   0.000000
    18  H    5.353314   2.472005   0.000000
    19  H    4.810544   3.048083   1.759365   0.000000
    20  C    5.056803   2.126224   1.085761   1.086602   0.000000
    21  C    4.233051   1.085383   2.169758   2.176966   1.523877
    22  H    4.123493   3.054921   3.807478   2.638550   2.800363
    23  C    4.422785   2.129719   3.474013   2.800246   2.524246
    24  H    4.291012   2.489944   4.322760   3.808294   3.480418
    25  O    4.067081   2.489395   4.436083   4.903903   4.257018
    26  C    2.955625   2.104979   2.739221   2.830557   2.518400
    27  H    6.025280   2.451740   1.756714   1.749952   1.084770
    28  N    2.034670   3.414839   3.372913   2.817530   3.065147
    29  C    2.802044   2.688462   4.117874   4.261083   3.871626
    30  O    2.065563   3.860122   5.126018   5.030689   4.838330
    31  H    4.342553   3.397662   5.395105   5.817125   5.203033
    32  H    5.502404   2.449383   3.743661   3.125737   2.752713
    33  Cl   2.287856   6.583079   6.173270   5.493651   6.049522
    34  H    4.540063   8.837618   9.806856   9.226542   9.432436
    35  H    3.303722   8.061718   8.522600   7.655945   8.106905
    36  O    4.183555   7.748121   8.549141   7.369754   7.833493
    37  H    4.487369   7.523698   8.308326   7.011816   7.508966
    38  H    3.496660   2.397852   2.474701   3.134253   2.705135
    39  H    2.543865   3.916346   3.213768   2.774067   3.156007
    40  H    2.508866   3.575818   3.508653   2.450819   2.930814
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184265   0.000000
    23  C    1.525526   1.087342   0.000000
    24  H    2.181596   1.758786   1.086216   0.000000
    25  O    2.860140   4.165132   3.408144   2.939299   0.000000
    26  C    1.538605   2.873810   2.549870   2.799074   2.366923
    27  H    2.148415   3.116402   2.751823   3.748684   4.860137
    28  N    2.538522   2.862088   3.090603   3.417515   3.591081
    29  C    2.540368   3.527956   3.069634   2.739686   1.297580
    30  O    3.564104   4.014066   3.805491   3.327068   2.205606
    31  H    3.772589   4.838616   4.120709   3.456045   0.961135
    32  H    2.147346   1.744628   1.084508   1.751268   4.128130
    33  Cl   5.740712   5.546201   6.082092   6.229663   6.122908
    34  H    8.338761   7.802113   8.095117   7.490431   7.095918
    35  H    7.312297   6.505406   7.067490   6.756379   6.946073
    36  O    6.972239   5.499483   6.183021   5.784554   6.997087
    37  H    6.716453   5.022296   5.779708   5.445194   7.046695
    38  H    2.141836   3.851994   3.467454   3.775633   2.659205
    39  H    3.066577   3.588063   3.850045   4.322778   4.293616
    40  H    2.545965   2.136531   2.674484   3.140437   4.123889
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458659   0.000000
    28  N    1.472915   4.072656   0.000000
    29  C    1.509040   4.669572   2.406013   0.000000
    30  O    2.392682   5.683528   2.637347   1.215337   0.000000
    31  H    3.209888   5.785958   4.274456   1.868952   2.298754
    32  H    3.479925   2.534845   4.092958   4.023414   4.828643
    33  Cl   4.514365   7.065340   3.202351   4.850241   4.278429
    34  H    7.177014  10.302031   6.540336   6.283738   5.070716
    35  H    6.207577   8.995804   5.152341   5.821365   4.754600
    36  O    6.364913   8.481342   5.455774   6.008732   5.144303
    37  H    6.310842   8.063664   5.426584   6.087610   5.376519
    38  H    1.086528   3.678582   2.082264   2.072901   2.965027
    39  H    2.059060   4.216005   1.007396   3.172917   3.427247
    40  H    2.060249   3.806089   1.009485   3.008075   3.226900
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.825937   0.000000
    33  Cl   6.487237   7.095613   0.000000
    34  H    6.728043   9.088391   5.262561   0.000000
    35  H    6.915850   8.069779   3.322952   2.502203   0.000000
    36  O    6.997776   6.982205   4.931696   3.935167   2.690716
    37  H    7.127778   6.480912   5.286822   4.859748   3.522447
    38  H    3.504635   4.270287   4.745375   7.715078   6.799259
    39  H    5.013816   4.761297   2.964976   7.060665   5.516862
    40  H    4.814080   3.614527   3.525459   6.808634   5.230115
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960417   0.000000
    38  H    7.266966   7.276792   0.000000
    39  H    6.104219   6.101432   2.198453   0.000000
    40  H    5.099304   4.909279   2.849989   1.612422   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 7.62D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.719888    0.169186    0.069848
      2          6           0       -3.910912   -0.723195    0.477684
      3          6           0       -5.176713   -0.430403   -0.320410
      4          1           0       -5.416166    0.628889   -0.302818
      5          1           0       -6.011070   -0.967290    0.119712
      6          1           0       -5.083840   -0.742134   -1.353567
      7          6           0       -3.568077   -2.209786    0.464111
      8          1           0       -2.681451   -2.441180    1.048464
      9          1           0       -3.408188   -2.569044   -0.548400
     10          1           0       -4.387587   -2.779015    0.889681
     11          6           0       -2.010431   -0.218661   -1.211314
     12          8           0       -0.808311   -0.235056   -1.318643
     13          7           0       -1.704578    0.268532    1.133930
     14          1           0       -2.018438    0.933179    1.824036
     15          1           0       -1.614268   -0.616230    1.613209
     16         29           0        0.139956    0.775212    0.472781
     17          1           0        4.546415   -1.412836    0.031120
     18          1           0        5.425835    0.862407   -0.369751
     19          1           0        4.384063    1.035748   -1.776887
     20          6           0        4.906685    0.316796   -1.151844
     21          6           0        3.959218   -0.724264   -0.568149
     22          1           0        2.669752   -0.894247   -2.322970
     23          6           0        3.257388   -1.525195   -1.660473
     24          1           0        2.600448   -2.287906   -1.252346
     25          8           0        2.792008   -2.065393    1.672251
     26          6           0        2.971772   -0.069174    0.413235
     27          1           0        5.650729   -0.171674   -1.771944
     28          7           0        2.058050    0.915174   -0.191453
     29          6           0        2.129308   -1.075061    1.158652
     30          8           0        0.928043   -0.948880    1.293131
     31          1           0        2.207020   -2.649874    2.162100
     32          1           0        3.997042   -2.025535   -2.275883
     33         17           0       -0.332793    3.001538    0.239827
     34          1           0       -4.111972   -0.434485    1.507148
     35          1           0       -3.087059    1.175843   -0.110695
     36          8           0       -2.813512   -0.488383   -2.207234
     37          1           0       -2.302840   -0.685862   -2.996295
     38          1           0        3.546878    0.437154    1.183578
     39          1           0        2.387418    1.854015   -0.033530
     40          1           0        2.015784    0.797058   -1.193113
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5188543      0.1925945      0.1748677
 Leave Link  202 at Mon Jul 26 11:45:30 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2164.7730751053 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2762
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       6.63%
 GePol: Cavity surface area                          =    371.056 Ang**2
 GePol: Cavity volume                                =    401.631 Ang**3
 Leave Link  301 at Mon Jul 26 11:45:31 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.82D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Jul 26 11:45:32 2021, MaxMem=  4294967296 cpu:        19.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 11:45:32 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-19426.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000383    0.000012   -0.000078 Ang=  -0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.76175406048    
 Leave Link  401 at Mon Jul 26 11:45:37 2021, MaxMem=  4294967296 cpu:        84.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22885932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.88D-15 for   2747.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.35D-15 for   1948    492.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for   2747.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.42D-12 for   2051   1678.
 E= -2905.10966785104    
 DIIS: error= 1.25D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10966785104     IErMin= 1 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 1.33D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=1.66D-04 MaxDP=3.48D-02              OVMax= 1.13D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.48D-04    CP:  9.98D-01
 E= -2905.10971279520     Delta-E=       -0.000044944162 Rises=F Damp=F
 DIIS: error= 4.21D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10971279520     IErMin= 2 ErrMin= 4.21D-05
 ErrMax= 4.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 1.33D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.851D-01 0.109D+01
 Coeff:     -0.851D-01 0.109D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.98D-05 MaxDP=4.05D-03 DE=-4.49D-05 OVMax= 2.97D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.10D-05    CP:  9.97D-01  1.10D+00
 E= -2905.10971400814     Delta-E=       -0.000001212944 Rises=F Damp=F
 DIIS: error= 1.84D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10971400814     IErMin= 3 ErrMin= 1.84D-05
 ErrMax= 1.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 4.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.622D-01 0.533D+00 0.529D+00
 Coeff:     -0.622D-01 0.533D+00 0.529D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.11D-06 MaxDP=1.38D-03 DE=-1.21D-06 OVMax= 1.40D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.41D-06    CP:  9.98D-01  1.10D+00  7.91D-01
 E= -2905.10971452980     Delta-E=       -0.000000521660 Rises=F Damp=F
 DIIS: error= 8.79D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10971452980     IErMin= 4 ErrMin= 8.79D-06
 ErrMax= 8.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 2.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.607D-02 0.431D-02 0.137D+00 0.865D+00
 Coeff:     -0.607D-02 0.431D-02 0.137D+00 0.865D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=2.10D-04 DE=-5.22D-07 OVMax= 8.68D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.16D-07    CP:  9.98D-01  1.10D+00  8.50D-01  1.11D+00
 E= -2905.10971456622     Delta-E=       -0.000000036414 Rises=F Damp=F
 DIIS: error= 7.77D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10971456622     IErMin= 5 ErrMin= 7.77D-06
 ErrMax= 7.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-08 BMatP= 1.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-02-0.529D-01 0.267D-01 0.511D+00 0.513D+00
 Coeff:      0.278D-02-0.529D-01 0.267D-01 0.511D+00 0.513D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.87D-07 MaxDP=8.83D-05 DE=-3.64D-08 OVMax= 5.00D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.74D-07    CP:  9.98D-01  1.10D+00  8.58D-01  1.15D+00  9.93D-01
 E= -2905.10971458351     Delta-E=       -0.000000017289 Rises=F Damp=F
 DIIS: error= 7.43D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10971458351     IErMin= 6 ErrMin= 7.43D-06
 ErrMax= 7.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 6.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-02-0.108D-01-0.113D-01-0.108D-02 0.103D+00 0.919D+00
 Coeff:      0.119D-02-0.108D-01-0.113D-01-0.108D-02 0.103D+00 0.919D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.07D-07 MaxDP=1.12D-04 DE=-1.73D-08 OVMax= 7.56D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.67D-07    CP:  9.98D-01  1.10D+00  8.58D-01  1.20D+00  1.18D+00
                    CP:  1.32D+00
 E= -2905.10971459797     Delta-E=       -0.000000014467 Rises=F Damp=F
 DIIS: error= 6.59D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10971459797     IErMin= 7 ErrMin= 6.59D-06
 ErrMax= 6.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-09 BMatP= 1.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-02 0.325D-01-0.282D-01-0.388D+00-0.325D+00 0.647D+00
 Coeff-Com:  0.106D+01
 Coeff:     -0.124D-02 0.325D-01-0.282D-01-0.388D+00-0.325D+00 0.647D+00
 Coeff:      0.106D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.82D-07 MaxDP=8.23D-05 DE=-1.45D-08 OVMax= 1.29D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.61D-07    CP:  9.98D-01  1.10D+00  8.56D-01  1.24D+00  1.46D+00
                    CP:  2.00D+00  2.07D+00
 E= -2905.10971461909     Delta-E=       -0.000000021118 Rises=F Damp=F
 DIIS: error= 5.21D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10971461909     IErMin= 8 ErrMin= 5.21D-06
 ErrMax= 5.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-09 BMatP= 9.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-02 0.298D-01 0.289D-02-0.165D+00-0.270D+00-0.905D+00
 Coeff-Com:  0.383D+00 0.193D+01
 Coeff:     -0.216D-02 0.298D-01 0.289D-02-0.165D+00-0.270D+00-0.905D+00
 Coeff:      0.383D+00 0.193D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=1.95D-04 DE=-2.11D-08 OVMax= 2.73D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.09D-07    CP:  9.98D-01  1.10D+00  8.46D-01  1.32D+00  2.08D+00
                    CP:  3.00D+00  3.00D+00  2.32D+00
 E= -2905.10971464746     Delta-E=       -0.000000028367 Rises=F Damp=F
 DIIS: error= 2.25D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10971464746     IErMin= 9 ErrMin= 2.25D-06
 ErrMax= 2.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 5.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-03-0.517D-02 0.151D-01 0.129D+00 0.649D-01-0.688D+00
 Coeff-Com: -0.364D+00 0.710D+00 0.114D+01
 Coeff:     -0.178D-03-0.517D-02 0.151D-01 0.129D+00 0.649D-01-0.688D+00
 Coeff:     -0.364D+00 0.710D+00 0.114D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.20D-07 MaxDP=9.40D-05 DE=-2.84D-08 OVMax= 1.68D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.25D-07    CP:  9.98D-01  1.10D+00  8.40D-01  1.36D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.95D+00
 E= -2905.10971465444     Delta-E=       -0.000000006981 Rises=F Damp=F
 DIIS: error= 6.11D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10971465444     IErMin=10 ErrMin= 6.11D-07
 ErrMax= 6.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-10 BMatP= 1.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.447D-03-0.939D-02 0.546D-02 0.898D-01 0.912D-01-0.614D-01
 Coeff-Com: -0.236D+00-0.178D+00 0.466D+00 0.831D+00
 Coeff:      0.447D-03-0.939D-02 0.546D-02 0.898D-01 0.912D-01-0.614D-01
 Coeff:     -0.236D+00-0.178D+00 0.466D+00 0.831D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.13D-07 MaxDP=3.54D-05 DE=-6.98D-09 OVMax= 4.49D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.88D-08    CP:  9.98D-01  1.10D+00  8.38D-01  1.37D+00  2.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.23D+00  1.25D+00
 E= -2905.10971465482     Delta-E=       -0.000000000382 Rises=F Damp=F
 DIIS: error= 3.09D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10971465482     IErMin=11 ErrMin= 3.09D-07
 ErrMax= 3.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-11 BMatP= 3.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.116D-02-0.856D-03-0.419D-03 0.845D-02 0.822D-01
 Coeff-Com:  0.444D-02-0.129D+00-0.708D-01 0.154D+00 0.954D+00
 Coeff:      0.114D-03-0.116D-02-0.856D-03-0.419D-03 0.845D-02 0.822D-01
 Coeff:      0.444D-02-0.129D+00-0.708D-01 0.154D+00 0.954D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.53D-08 MaxDP=7.84D-06 DE=-3.82D-10 OVMax= 7.77D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.44D-08    CP:  9.98D-01  1.10D+00  8.36D-01  1.37D+00  2.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  1.27D+00
                    CP:  1.27D+00
 E= -2905.10971465502     Delta-E=       -0.000000000197 Rises=F Damp=F
 DIIS: error= 2.35D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10971465502     IErMin=12 ErrMin= 2.35D-07
 ErrMax= 2.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 5.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.595D-04 0.168D-02-0.153D-02-0.199D-01-0.167D-01 0.415D-01
 Coeff-Com:  0.540D-01-0.721D-02-0.126D+00-0.128D+00 0.345D+00 0.857D+00
 Coeff:     -0.595D-04 0.168D-02-0.153D-02-0.199D-01-0.167D-01 0.415D-01
 Coeff:      0.540D-01-0.721D-02-0.126D+00-0.128D+00 0.345D+00 0.857D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.71D-08 MaxDP=3.68D-06 DE=-1.97D-10 OVMax= 2.92D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.63D-08    CP:  9.98D-01  1.10D+00  8.36D-01  1.37D+00  2.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00  1.27D+00
                    CP:  1.34D+00  1.45D+00
 E= -2905.10971465520     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 2.10D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10971465520     IErMin=13 ErrMin= 2.10D-07
 ErrMax= 2.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 3.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.654D-04 0.839D-03 0.973D-04-0.295D-02-0.614D-02-0.329D-01
 Coeff-Com:  0.550D-02 0.601D-01 0.159D-01-0.906D-01-0.393D+00 0.127D+00
 Coeff-Com:  0.132D+01
 Coeff:     -0.654D-04 0.839D-03 0.973D-04-0.295D-02-0.614D-02-0.329D-01
 Coeff:      0.550D-02 0.601D-01 0.159D-01-0.906D-01-0.393D+00 0.127D+00
 Coeff:      0.132D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.00D-08 MaxDP=5.30D-06 DE=-1.86D-10 OVMax= 4.80D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.46D-08    CP:  9.98D-01  1.10D+00  8.35D-01  1.37D+00  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.26D+00
                    CP:  1.42D+00  1.88D+00  1.77D+00
 E= -2905.10971465514     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 1.69D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2905.10971465520     IErMin=14 ErrMin= 1.69D-07
 ErrMax= 1.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 2.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.345D-04-0.157D-02 0.189D-02 0.226D-01 0.172D-01-0.666D-01
 Coeff-Com: -0.657D-01 0.415D-01 0.164D+00 0.108D+00-0.659D+00-0.982D+00
 Coeff-Com:  0.774D+00 0.165D+01
 Coeff:      0.345D-04-0.157D-02 0.189D-02 0.226D-01 0.172D-01-0.666D-01
 Coeff:     -0.657D-01 0.415D-01 0.164D+00 0.108D+00-0.659D+00-0.982D+00
 Coeff:      0.774D+00 0.165D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.93D-08 MaxDP=6.02D-06 DE= 6.09D-11 OVMax= 9.40D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  9.98D-01  1.10D+00  8.34D-01  1.37D+00  2.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00  1.24D+00
                    CP:  1.54D+00  2.58D+00  3.00D+00  2.76D+00
 E= -2905.10971465527     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 9.17D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10971465527     IErMin=15 ErrMin= 9.17D-08
 ErrMax= 9.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-12 BMatP= 1.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.638D-04-0.137D-02 0.843D-03 0.128D-01 0.127D-01-0.500D-02
 Coeff-Com: -0.374D-01-0.262D-01 0.675D-01 0.124D+00-0.221D-01-0.570D+00
 Coeff-Com: -0.586D+00 0.768D+00 0.126D+01
 Coeff:      0.638D-04-0.137D-02 0.843D-03 0.128D-01 0.127D-01-0.500D-02
 Coeff:     -0.374D-01-0.262D-01 0.675D-01 0.124D+00-0.221D-01-0.570D+00
 Coeff:     -0.586D+00 0.768D+00 0.126D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.12D-08 MaxDP=4.50D-06 DE=-1.30D-10 OVMax= 8.26D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.69D-08    CP:  9.98D-01  1.10D+00  8.34D-01  1.37D+00  2.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00  1.22D+00
                    CP:  1.57D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
 E= -2905.10971465525     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 2.53D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2905.10971465527     IErMin=16 ErrMin= 2.53D-08
 ErrMax= 2.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-13 BMatP= 5.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-05 0.137D-03-0.285D-03-0.295D-02-0.176D-02 0.145D-01
 Coeff-Com:  0.834D-02-0.140D-01-0.251D-01-0.450D-02 0.137D+00 0.115D+00
 Coeff-Com: -0.244D+00-0.230D+00 0.192D+00 0.106D+01
 Coeff:      0.190D-05 0.137D-03-0.285D-03-0.295D-02-0.176D-02 0.145D-01
 Coeff:      0.834D-02-0.140D-01-0.251D-01-0.450D-02 0.137D+00 0.115D+00
 Coeff:     -0.244D+00-0.230D+00 0.192D+00 0.106D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=2.12D-06 DE= 2.46D-11 OVMax= 1.93D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.02D-09    CP:  9.98D-01  1.10D+00  8.33D-01  1.37D+00  2.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00  1.22D+00
                    CP:  1.59D+00  3.00D+00  3.00D+00  3.00D+00  2.54D+00
                    CP:  1.23D+00
 E= -2905.10971465525     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2905.10971465527     IErMin=17 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 5.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.835D-05 0.238D-03-0.222D-03-0.275D-02-0.240D-02 0.584D-02
 Coeff-Com:  0.731D-02-0.679D-03-0.176D-01-0.181D-01 0.490D-01 0.114D+00
 Coeff-Com: -0.710D-03-0.180D+00-0.110D+00 0.355D+00 0.801D+00
 Coeff:     -0.835D-05 0.238D-03-0.222D-03-0.275D-02-0.240D-02 0.584D-02
 Coeff:      0.731D-02-0.679D-03-0.176D-01-0.181D-01 0.490D-01 0.114D+00
 Coeff:     -0.710D-03-0.180D+00-0.110D+00 0.355D+00 0.801D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.87D-09 MaxDP=5.37D-07 DE=-6.37D-12 OVMax= 2.66D-07

 Error on total polarization charges =  0.01685
 SCF Done:  E(UBHandHLYP) =  -2905.10971466     A.U. after   17 cycles
            NFock= 17  Conv=0.29D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900719368757D+03 PE=-1.120385886638D+04 EE= 3.233256707862D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 11:53:51 2021, MaxMem=  4294967296 cpu:      7857.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12838473D+03


 **** Warning!!: The largest beta MO coefficient is  0.13125898D+03

 Leave Link  801 at Mon Jul 26 11:53:51 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Jul 26 11:53:53 2021, MaxMem=  4294967296 cpu:        33.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 11:53:53 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 12:08:39 2021, MaxMem=  4294967296 cpu:     13963.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 2.74D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+01 4.78D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.38D-01 1.72D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.03D-03 7.30D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.19D-05 7.98D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.69D-07 5.37D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.92D-09 4.91D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.34D-11 4.59D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.00D-13 4.10D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.22D-14 4.62D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.77D-16 1.53D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.54 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 13:29:53 2021, MaxMem=  4294967296 cpu:     77977.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Mon Jul 26 13:30:12 2021, MaxMem=  4294967296 cpu:       294.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 13:30:12 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 13:40:09 2021, MaxMem=  4294967296 cpu:      9547.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.17154204D+00-3.07952534D+00 8.96891890D-01
 Polarizability= 2.39513156D+02-2.17094978D+00 2.13075668D+02
                -2.54724322D+00-3.45371953D+00 1.97031864D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000148    0.000000560   -0.000000437
      2        6          -0.000001366    0.000002897   -0.000004505
      3        6           0.000000264    0.000005938   -0.000002902
      4        1           0.000000744    0.000004062    0.000000103
      5        1          -0.000000879    0.000006715   -0.000006086
      6        1           0.000001003    0.000009944   -0.000001717
      7        6          -0.000001692    0.000005628   -0.000009030
      8        1          -0.000003129    0.000002661   -0.000009785
      9        1          -0.000001215    0.000009374   -0.000007957
     10        1          -0.000002989    0.000006474   -0.000012255
     11        6           0.000001577    0.000005579    0.000002053
     12        8           0.000002300    0.000003673    0.000001495
     13        7          -0.000001503   -0.000003612   -0.000001414
     14        1          -0.000002033   -0.000006781   -0.000000339
     15        1          -0.000002225   -0.000003568   -0.000005929
     16       29          -0.000001308   -0.000000477    0.000000855
     17        1          -0.000000932   -0.000004292    0.000000019
     18        1           0.000000831   -0.000008076    0.000007330
     19        1           0.000002204   -0.000003219    0.000011539
     20        6           0.000003027   -0.000003499    0.000007454
     21        6           0.000000618   -0.000002433    0.000003734
     22        1          -0.000000863    0.000004590    0.000005317
     23        6           0.000007457    0.000005547    0.000000707
     24        1           0.000000106    0.000004056   -0.000000907
     25        8          -0.000003376   -0.000005378   -0.000007018
     26        6          -0.000000120   -0.000006429    0.000001372
     27        1           0.000002140   -0.000001902    0.000007688
     28        7          -0.000000939   -0.000006257    0.000009476
     29        6          -0.000004205   -0.000004509   -0.000007493
     30        8          -0.000000870   -0.000008592   -0.000002385
     31        1          -0.000004087   -0.000005502   -0.000010044
     32        1           0.000001452    0.000005765    0.000001987
     33       17           0.000001829   -0.000008541    0.000010429
     34        1          -0.000001892   -0.000000536   -0.000006202
     35        1           0.000001142   -0.000000503    0.000001969
     36        8           0.000002254    0.000009952    0.000002053
     37        1           0.000002942    0.000011843    0.000003645
     38        1          -0.000000981   -0.000010758    0.000001390
     39        1           0.000000966   -0.000009289    0.000008140
     40        1           0.000003895   -0.000001101    0.000007649
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012255 RMS     0.000005101
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 13:40:09 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000013658 RMS     0.000001951
 Search for a local minimum.
 Step number  19 out of a maximum of  224
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19510D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.23D-06 DEPred=-6.33D-07 R= 1.95D+00
 TightC=F SS=  1.41D+00  RLast= 3.15D-02 DXNew= 3.5040D-01 9.4569D-02
 Trust test= 1.95D+00 RLast= 3.15D-02 DXMaxT set to 2.08D-01
 ITU=  1  1 -1  1 -1  0  0  1  1  1  0 -1  0  1  1  1  0 -1  0
     Eigenvalues ---    0.00095   0.00150   0.00201   0.00208   0.00252
     Eigenvalues ---    0.00294   0.00317   0.00373   0.00600   0.00788
     Eigenvalues ---    0.01029   0.01160   0.01932   0.01990   0.02375
     Eigenvalues ---    0.02876   0.03564   0.03655   0.03797   0.03881
     Eigenvalues ---    0.04006   0.04213   0.04418   0.04502   0.04599
     Eigenvalues ---    0.04635   0.04692   0.04706   0.04752   0.04804
     Eigenvalues ---    0.04846   0.04871   0.04901   0.04929   0.04966
     Eigenvalues ---    0.05024   0.05111   0.05236   0.05415   0.05877
     Eigenvalues ---    0.05952   0.06118   0.06319   0.07153   0.07957
     Eigenvalues ---    0.09058   0.09148   0.10554   0.11029   0.11630
     Eigenvalues ---    0.12628   0.12650   0.12895   0.12981   0.13457
     Eigenvalues ---    0.13617   0.14261   0.14369   0.15268   0.15378
     Eigenvalues ---    0.15510   0.15624   0.16106   0.16143   0.17257
     Eigenvalues ---    0.18202   0.19132   0.19168   0.19924   0.20244
     Eigenvalues ---    0.20654   0.21190   0.25453   0.25688   0.26337
     Eigenvalues ---    0.27276   0.27354   0.28343   0.30610   0.30664
     Eigenvalues ---    0.31674   0.32140   0.34321   0.34574   0.34851
     Eigenvalues ---    0.34888   0.35015   0.35046   0.35191   0.35234
     Eigenvalues ---    0.35298   0.35384   0.35509   0.35684   0.35851
     Eigenvalues ---    0.36050   0.36132   0.36165   0.36244   0.36342
     Eigenvalues ---    0.38412   0.42448   0.46887   0.47087   0.47617
     Eigenvalues ---    0.47915   0.48497   0.51933   0.55008   0.55291
     Eigenvalues ---    0.74954   0.85748   0.88890   1.44805
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-1.69947350D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.95D-05 SmlDif=  1.00D-05
 RMS Error=  0.6997439547D-05 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.77359    0.78510   -0.53663   -0.03667    0.01460
 Iteration  1 RMS(Cart)=  0.00033767 RMS(Int)=  0.00000011
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000011
 ITry= 1 IFail=0 DXMaxC= 1.36D-03 DCOld= 1.00D+10 DXMaxT= 2.08D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91607   0.00000   0.00000   0.00000  -0.00001   2.91606
    R2        2.86288   0.00000   0.00000   0.00000   0.00000   2.86288
    R3        2.78566   0.00000   0.00000   0.00000   0.00000   2.78566
    R4        2.05344   0.00000   0.00000   0.00000   0.00000   2.05344
    R5        2.88140   0.00000   0.00000   0.00000   0.00000   2.88140
    R6        2.88310   0.00000   0.00000   0.00000   0.00000   2.88310
    R7        2.05587   0.00000   0.00000   0.00000   0.00000   2.05587
    R8        2.05255   0.00000   0.00000   0.00000   0.00000   2.05255
    R9        2.05112   0.00000   0.00000   0.00000   0.00000   2.05112
   R10        2.04686   0.00000   0.00000   0.00000   0.00000   2.04686
   R11        2.05374   0.00000   0.00000   0.00000   0.00000   2.05374
   R12        2.05260   0.00000   0.00000   0.00000   0.00000   2.05260
   R13        2.04992   0.00000   0.00000   0.00000   0.00000   2.04992
   R14        2.28092   0.00000   0.00000   0.00000   0.00000   2.28093
   R15        2.47081   0.00000   0.00000   0.00000   0.00000   2.47081
   R16        1.90526   0.00000   0.00000   0.00000   0.00000   1.90526
   R17        1.90915   0.00000   0.00000   0.00000   0.00000   1.90915
   R18        3.82461   0.00000  -0.00002   0.00000  -0.00002   3.82459
   R19        3.84497   0.00000  -0.00002  -0.00001  -0.00003   3.84493
   R20        4.32342   0.00000   0.00003  -0.00002   0.00001   4.32343
   R21        2.05108   0.00000   0.00000   0.00000   0.00000   2.05108
   R22        2.05179   0.00000   0.00000   0.00000   0.00000   2.05179
   R23        2.05338   0.00000   0.00000   0.00000   0.00000   2.05338
   R24        2.87971   0.00000   0.00000   0.00000   0.00000   2.87971
   R25        2.04992   0.00000   0.00000   0.00000   0.00000   2.04992
   R26        2.88283   0.00000   0.00000   0.00000   0.00000   2.88282
   R27        2.90754   0.00000   0.00000   0.00000  -0.00001   2.90754
   R28        2.05478   0.00000   0.00000   0.00000   0.00001   2.05478
   R29        2.05265   0.00000   0.00000   0.00000   0.00000   2.05265
   R30        2.04942   0.00000   0.00000   0.00000   0.00000   2.04942
   R31        2.45207   0.00000   0.00000   0.00000   0.00000   2.45207
   R32        1.81628   0.00000   0.00000   0.00000   0.00000   1.81628
   R33        2.78341   0.00000   0.00000   0.00000   0.00000   2.78341
   R34        2.85167   0.00000   0.00000   0.00001   0.00001   2.85168
   R35        2.05324   0.00000   0.00000   0.00000   0.00000   2.05324
   R36        1.90370   0.00000   0.00000   0.00000   0.00000   1.90370
   R37        1.90765   0.00000   0.00000   0.00000   0.00000   1.90765
   R38        2.29665   0.00000   0.00000   0.00000   0.00000   2.29665
   R39        1.81493   0.00000   0.00000   0.00000   0.00000   1.81493
    A1        2.02295   0.00000   0.00002   0.00001   0.00004   2.02298
    A2        1.96038   0.00000   0.00000   0.00000   0.00000   1.96037
    A3        1.89531   0.00000   0.00000  -0.00001  -0.00001   1.89530
    A4        1.88089   0.00000   0.00000   0.00000   0.00000   1.88089
    A5        1.82854   0.00000  -0.00001  -0.00001  -0.00002   1.82851
    A6        1.86527   0.00000  -0.00001   0.00000   0.00000   1.86526
    A7        1.97290   0.00000   0.00000   0.00000   0.00000   1.97291
    A8        1.96893   0.00000   0.00000   0.00000   0.00001   1.96893
    A9        1.81241   0.00000   0.00000   0.00000  -0.00001   1.81240
   A10        1.94872   0.00000   0.00000   0.00000   0.00000   1.94872
   A11        1.86598   0.00000   0.00000   0.00000   0.00000   1.86597
   A12        1.88444   0.00000   0.00000   0.00000   0.00000   1.88444
   A13        1.94101   0.00000   0.00000   0.00000   0.00000   1.94101
   A14        1.90808   0.00000   0.00000   0.00000   0.00000   1.90807
   A15        1.95284   0.00000   0.00000   0.00000   0.00000   1.95284
   A16        1.88217   0.00000   0.00000   0.00000   0.00000   1.88217
   A17        1.89129   0.00000   0.00000   0.00000   0.00000   1.89129
   A18        1.88633   0.00000   0.00000   0.00000   0.00000   1.88633
   A19        1.96709   0.00000   0.00000   0.00000   0.00000   1.96709
   A20        1.94298   0.00000   0.00000   0.00000   0.00000   1.94298
   A21        1.91564   0.00000   0.00000   0.00000   0.00000   1.91564
   A22        1.88673   0.00000   0.00000   0.00000   0.00000   1.88673
   A23        1.86885   0.00000   0.00000   0.00000   0.00000   1.86885
   A24        1.87900   0.00000   0.00000   0.00000   0.00000   1.87900
   A25        2.14728   0.00000  -0.00001   0.00000  -0.00001   2.14727
   A26        1.99251   0.00000   0.00001   0.00000   0.00001   1.99252
   A27        2.14265   0.00000   0.00000   0.00000   0.00000   2.14265
   A28        1.90086   0.00000   0.00000   0.00000   0.00000   1.90086
   A29        1.92303   0.00000   0.00000  -0.00001   0.00000   1.92302
   A30        1.99192   0.00000  -0.00001   0.00000   0.00000   1.99192
   A31        1.85504   0.00000   0.00000   0.00000   0.00001   1.85505
   A32        1.92013   0.00000  -0.00002   0.00001  -0.00001   1.92012
   A33        1.86790   0.00000   0.00003  -0.00001   0.00001   1.86791
   A34        1.65947   0.00000  -0.00003   0.00001  -0.00002   1.65945
   A35        1.66555   0.00000  -0.00002   0.00000  -0.00002   1.66553
   A36        1.88791   0.00000   0.00000   0.00000   0.00000   1.88791
   A37        1.94408   0.00000   0.00001   0.00000   0.00000   1.94409
   A38        1.88608   0.00000   0.00000   0.00000   0.00000   1.88608
   A39        1.95337   0.00000  -0.00001   0.00000  -0.00001   1.95336
   A40        1.87446   0.00000   0.00000   0.00000   0.00000   1.87446
   A41        1.91536   0.00000   0.00000   0.00000   0.00000   1.91536
   A42        1.88443   0.00000   0.00001   0.00000   0.00001   1.88444
   A43        1.88721   0.00000   0.00000   0.00001   0.00001   1.88721
   A44        1.83915   0.00000   0.00000   0.00001   0.00001   1.83916
   A45        1.95029   0.00000   0.00000   0.00000  -0.00001   1.95028
   A46        1.93100   0.00000   0.00000   0.00000   0.00000   1.93101
   A47        1.96600   0.00000   0.00000  -0.00001  -0.00001   1.96599
   A48        1.96086   0.00000   0.00001  -0.00001   0.00000   1.96086
   A49        1.95828   0.00000  -0.00001  -0.00001  -0.00002   1.95826
   A50        1.91215   0.00000   0.00001   0.00001   0.00001   1.91217
   A51        1.88549   0.00000  -0.00001   0.00000  -0.00001   1.88548
   A52        1.86560   0.00000   0.00001   0.00000   0.00001   1.86561
   A53        1.87732   0.00000   0.00000   0.00001   0.00001   1.87733
   A54        1.93372   0.00000   0.00000   0.00000   0.00000   1.93372
   A55        2.00513   0.00000   0.00000   0.00000   0.00000   2.00513
   A56        1.97095   0.00000   0.00001   0.00003   0.00004   1.97099
   A57        1.88698   0.00000   0.00000   0.00000   0.00000   1.88697
   A58        1.87752   0.00001   0.00000   0.00000   0.00000   1.87752
   A59        1.88388   0.00000   0.00000  -0.00001  -0.00001   1.88387
   A60        1.82958   0.00000   0.00000  -0.00002  -0.00003   1.82955
   A61        1.98757   0.00001   0.00001   0.00002   0.00002   1.98759
   A62        1.89774  -0.00001  -0.00004   0.00001  -0.00003   1.89771
   A63        1.85085   0.00000   0.00005  -0.00003   0.00002   1.85087
   A64        1.93440   0.00000   0.00000  -0.00001  -0.00001   1.93439
   A65        1.93386  -0.00001  -0.00001   0.00000  -0.00001   1.93384
   A66        1.85280   0.00000   0.00000   0.00001   0.00000   1.85281
   A67        2.00329   0.00000  -0.00001   0.00000   0.00000   2.00329
   A68        2.14153   0.00000   0.00000   0.00000   0.00000   2.14153
   A69        2.13799   0.00001   0.00000   0.00000   0.00000   2.13799
   A70        1.91944   0.00000   0.00000   0.00000   0.00000   1.91945
   A71        3.32502  -0.00001  -0.00005   0.00001  -0.00004   3.32498
   A72        3.16151  -0.00001  -0.00009   0.00000  -0.00009   3.16141
    D1       -1.35691   0.00000   0.00002   0.00004   0.00006  -1.35685
    D2        0.87484   0.00000   0.00002   0.00005   0.00007   0.87491
    D3        2.91056   0.00000   0.00002   0.00004   0.00007   2.91063
    D4        2.75367   0.00000   0.00001   0.00003   0.00004   2.75370
    D5       -1.29777   0.00000   0.00001   0.00004   0.00005  -1.29772
    D6        0.73795   0.00000   0.00001   0.00003   0.00004   0.73800
    D7        0.69456   0.00000   0.00001   0.00003   0.00005   0.69461
    D8        2.92630   0.00000   0.00002   0.00004   0.00006   2.92636
    D9       -1.32115   0.00000   0.00002   0.00004   0.00005  -1.32110
   D10       -2.38078   0.00000  -0.00014  -0.00005  -0.00019  -2.38097
   D11        0.80153   0.00000  -0.00013  -0.00004  -0.00017   0.80136
   D12       -0.16771   0.00000  -0.00013  -0.00004  -0.00017  -0.16788
   D13        3.01460   0.00000  -0.00012  -0.00003  -0.00015   3.01445
   D14        1.81422   0.00000  -0.00014  -0.00004  -0.00018   1.81404
   D15       -1.28665   0.00000  -0.00013  -0.00003  -0.00016  -1.28682
   D16       -1.38340   0.00000   0.00003   0.00002   0.00005  -1.38334
   D17        0.64495   0.00000   0.00003   0.00003   0.00006   0.64501
   D18        2.74675   0.00000   0.00007   0.00001   0.00007   2.74682
   D19        2.65065   0.00000   0.00001   0.00001   0.00001   2.65066
   D20       -1.60419   0.00000   0.00001   0.00001   0.00002  -1.60418
   D21        0.49760   0.00000   0.00004  -0.00001   0.00003   0.49763
   D22        0.69342   0.00000   0.00002   0.00002   0.00004   0.69346
   D23        2.72176   0.00000   0.00003   0.00002   0.00005   2.72181
   D24       -1.45963   0.00000   0.00006   0.00000   0.00006  -1.45957
   D25       -0.90316   0.00000   0.00001   0.00002   0.00003  -0.90313
   D26       -2.97958   0.00000   0.00001   0.00002   0.00003  -2.97955
   D27        1.21463   0.00000   0.00001   0.00002   0.00003   1.21466
   D28        3.13778   0.00000   0.00000   0.00001   0.00002   3.13779
   D29        1.06135   0.00000   0.00000   0.00001   0.00002   1.06137
   D30       -1.02762   0.00000   0.00000   0.00001   0.00002  -1.02761
   D31        1.08033   0.00000   0.00001   0.00001   0.00002   1.08035
   D32       -0.99610   0.00000   0.00001   0.00002   0.00002  -0.99608
   D33       -3.08508   0.00000   0.00001   0.00002   0.00002  -3.08506
   D34        0.92158   0.00000  -0.00004   0.00006   0.00001   0.92159
   D35       -1.20182   0.00000  -0.00004   0.00005   0.00001  -1.20181
   D36        3.00279   0.00000  -0.00004   0.00005   0.00001   3.00280
   D37       -3.11724   0.00000  -0.00004   0.00006   0.00003  -3.11722
   D38        1.04254   0.00000  -0.00003   0.00006   0.00002   1.04256
   D39       -1.03603   0.00000  -0.00004   0.00006   0.00002  -1.03601
   D40       -1.07090   0.00000  -0.00004   0.00006   0.00002  -1.07088
   D41        3.08888   0.00000  -0.00004   0.00005   0.00002   3.08890
   D42        1.01031   0.00000  -0.00004   0.00006   0.00001   1.01033
   D43        3.09570   0.00000  -0.00001  -0.00001  -0.00002   3.09568
   D44       -0.00529   0.00000   0.00001   0.00000   0.00000  -0.00529
   D45        1.36423   0.00000   0.00010   0.00013   0.00023   1.36446
   D46       -0.77834   0.00000   0.00013   0.00011   0.00024  -0.77810
   D47       -2.78663   0.00000   0.00012   0.00011   0.00023  -2.78639
   D48       -2.25123   0.00000  -0.00009   0.00027   0.00017  -2.25106
   D49        1.85577   0.00000  -0.00004   0.00027   0.00022   1.85599
   D50       -0.16782   0.00000  -0.00005   0.00026   0.00021  -0.16761
   D51        1.82398   0.00000  -0.00005   0.00025   0.00020   1.82418
   D52       -0.35220   0.00000   0.00000   0.00025   0.00025  -0.35196
   D53       -2.37579   0.00000  -0.00001   0.00024   0.00023  -2.37556
   D54       -0.17134   0.00000  -0.00005   0.00025   0.00020  -0.17114
   D55       -2.34752   0.00000   0.00000   0.00025   0.00024  -2.34727
   D56        1.91208   0.00000  -0.00001   0.00024   0.00023   1.91231
   D57        2.60425   0.00000  -0.00016   0.00014  -0.00002   2.60423
   D58        0.43809   0.00000  -0.00014   0.00013  -0.00001   0.43808
   D59       -1.54782   0.00000  -0.00014   0.00013  -0.00001  -1.54783
   D60       -1.03773   0.00000   0.00000   0.00004   0.00004  -1.03769
   D61       -3.11092   0.00000   0.00000   0.00003   0.00004  -3.11089
   D62        0.96653   0.00000   0.00001   0.00005   0.00005   0.96659
   D63        3.12946   0.00000   0.00001   0.00004   0.00005   3.12951
   D64        1.05627   0.00000   0.00001   0.00004   0.00004   1.05631
   D65       -1.14946   0.00000   0.00001   0.00005   0.00006  -1.14940
   D66        1.05018   0.00000   0.00001   0.00004   0.00005   1.05023
   D67       -1.02302   0.00000   0.00001   0.00003   0.00004  -1.02297
   D68        3.05444   0.00000   0.00001   0.00005   0.00006   3.05450
   D69       -3.11187   0.00000  -0.00011   0.00001  -0.00010  -3.11197
   D70        1.04281   0.00000  -0.00010   0.00003  -0.00007   1.04274
   D71       -1.04105   0.00000  -0.00009   0.00001  -0.00008  -1.04114
   D72       -1.04033   0.00000  -0.00011   0.00001  -0.00009  -1.04042
   D73        3.11435   0.00000  -0.00009   0.00003  -0.00007   3.11429
   D74        1.03049   0.00000  -0.00009   0.00001  -0.00007   1.03041
   D75        1.14617   0.00000  -0.00011   0.00000  -0.00010   1.14606
   D76       -0.98234   0.00000  -0.00009   0.00002  -0.00008  -0.98241
   D77       -3.06620   0.00000  -0.00009   0.00001  -0.00009  -3.06629
   D78       -3.13928   0.00000  -0.00011   0.00013   0.00002  -3.13927
   D79       -0.97700   0.00000  -0.00010   0.00015   0.00005  -0.97695
   D80        1.03910   0.00000  -0.00010   0.00014   0.00004   1.03913
   D81        1.11139   0.00000  -0.00012   0.00012   0.00000   1.11139
   D82       -3.00951   0.00000  -0.00011   0.00015   0.00004  -3.00947
   D83       -0.99342   0.00000  -0.00011   0.00014   0.00002  -0.99339
   D84       -1.08556   0.00000  -0.00011   0.00013   0.00002  -1.08554
   D85        1.07673   0.00000  -0.00011   0.00016   0.00005   1.07678
   D86        3.09282   0.00000  -0.00011   0.00015   0.00004   3.09286
   D87        3.10153   0.00000  -0.00002  -0.00004  -0.00006   3.10148
   D88       -0.01113   0.00000   0.00000   0.00000   0.00000  -0.01114
   D89        2.40346   0.00000   0.00013   0.00003   0.00016   2.40362
   D90       -1.73345   0.00000   0.00008   0.00005   0.00013  -1.73332
   D91        0.31880   0.00000   0.00007   0.00006   0.00013   0.31893
   D92        0.19244   0.00000   0.00012  -0.00001   0.00011   0.19255
   D93        2.33871   0.00000   0.00007   0.00001   0.00008   2.33880
   D94       -1.89222   0.00000   0.00006   0.00001   0.00007  -1.89215
   D95       -1.77322   0.00000   0.00013   0.00002   0.00015  -1.77307
   D96        0.37305   0.00000   0.00008   0.00004   0.00012   0.37317
   D97        2.42530   0.00000   0.00007   0.00005   0.00011   2.42542
   D98        0.83129   0.00000  -0.00004  -0.00012  -0.00016   0.83113
   D99       -2.33916   0.00000  -0.00005  -0.00016  -0.00021  -2.33938
   D100       3.06224   0.00000  -0.00004  -0.00010  -0.00014   3.06210
   D101      -0.10821   0.00000  -0.00005  -0.00014  -0.00019  -0.10840
   D102      -1.21886   0.00000  -0.00004  -0.00012  -0.00016  -1.21902
   D103       1.89387   0.00000  -0.00005  -0.00016  -0.00022   1.89365
         Item               Value     Threshold  Converged?
 Maximum Force            0.000014     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001361     0.001800     YES
 RMS     Displacement     0.000338     0.001200     YES
 Predicted change in Energy=-4.423422D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5431         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.515          -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4741         -DE/DX =    0.0                 !
 ! R4    R(1,35)                 1.0866         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5248         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5257         -DE/DX =    0.0                 !
 ! R7    R(2,34)                 1.0879         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0862         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0854         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0832         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0868         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0862         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0848         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.207          -DE/DX =    0.0                 !
 ! R15   R(11,36)                1.3075         -DE/DX =    0.0                 !
 ! R16   R(13,14)                1.0082         -DE/DX =    0.0                 !
 ! R17   R(13,15)                1.0103         -DE/DX =    0.0                 !
 ! R18   R(13,16)                2.0239         -DE/DX =    0.0                 !
 ! R19   R(16,28)                2.0347         -DE/DX =    0.0                 !
 ! R20   R(16,33)                2.2879         -DE/DX =    0.0                 !
 ! R21   R(17,21)                1.0854         -DE/DX =    0.0                 !
 ! R22   R(18,20)                1.0858         -DE/DX =    0.0                 !
 ! R23   R(19,20)                1.0866         -DE/DX =    0.0                 !
 ! R24   R(20,21)                1.5239         -DE/DX =    0.0                 !
 ! R25   R(20,27)                1.0848         -DE/DX =    0.0                 !
 ! R26   R(21,23)                1.5255         -DE/DX =    0.0                 !
 ! R27   R(21,26)                1.5386         -DE/DX =    0.0                 !
 ! R28   R(22,23)                1.0873         -DE/DX =    0.0                 !
 ! R29   R(23,24)                1.0862         -DE/DX =    0.0                 !
 ! R30   R(23,32)                1.0845         -DE/DX =    0.0                 !
 ! R31   R(25,29)                1.2976         -DE/DX =    0.0                 !
 ! R32   R(25,31)                0.9611         -DE/DX =    0.0                 !
 ! R33   R(26,28)                1.4729         -DE/DX =    0.0                 !
 ! R34   R(26,29)                1.509          -DE/DX =    0.0                 !
 ! R35   R(26,38)                1.0865         -DE/DX =    0.0                 !
 ! R36   R(28,39)                1.0074         -DE/DX =    0.0                 !
 ! R37   R(28,40)                1.0095         -DE/DX =    0.0                 !
 ! R38   R(29,30)                1.2153         -DE/DX =    0.0                 !
 ! R39   R(36,37)                0.9604         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             115.9063         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             112.3214         -DE/DX =    0.0                 !
 ! A3    A(2,1,35)             108.5933         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.7673         -DE/DX =    0.0                 !
 ! A5    A(11,1,35)            104.7675         -DE/DX =    0.0                 !
 ! A6    A(13,1,35)            106.8719         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              113.039          -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              112.8111         -DE/DX =    0.0                 !
 ! A9    A(1,2,34)             103.8433         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.6536         -DE/DX =    0.0                 !
 ! A11   A(3,2,34)             106.9126         -DE/DX =    0.0                 !
 ! A12   A(7,2,34)             107.9704         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              111.2114         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.3247         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.8893         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.8406         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.3628         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              108.079          -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              112.7059         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.3245         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.7582         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              108.1016         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.0771         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.6587         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            123.0298         -DE/DX =    0.0                 !
 ! A26   A(1,11,36)            114.1623         -DE/DX =    0.0                 !
 ! A27   A(12,11,36)           122.7646         -DE/DX =    0.0                 !
 ! A28   A(1,13,14)            108.9114         -DE/DX =    0.0                 !
 ! A29   A(1,13,15)            110.1814         -DE/DX =    0.0                 !
 ! A30   A(1,13,16)            114.1287         -DE/DX =    0.0                 !
 ! A31   A(14,13,15)           106.2861         -DE/DX =    0.0                 !
 ! A32   A(14,13,16)           110.0156         -DE/DX =    0.0                 !
 ! A33   A(15,13,16)           107.0227         -DE/DX =    0.0                 !
 ! A34   A(13,16,33)            95.0806         -DE/DX =    0.0                 !
 ! A35   A(28,16,33)            95.4292         -DE/DX =    0.0                 !
 ! A36   A(18,20,19)           108.1695         -DE/DX =    0.0                 !
 ! A37   A(18,20,21)           111.3878         -DE/DX =    0.0                 !
 ! A38   A(18,20,27)           108.0644         -DE/DX =    0.0                 !
 ! A39   A(19,20,21)           111.9197         -DE/DX =    0.0                 !
 ! A40   A(19,20,27)           107.3984         -DE/DX =    0.0                 !
 ! A41   A(21,20,27)           109.742          -DE/DX =    0.0                 !
 ! A42   A(17,21,20)           107.9699         -DE/DX =    0.0                 !
 ! A43   A(17,21,23)           108.1291         -DE/DX =    0.0                 !
 ! A44   A(17,21,26)           105.3757         -DE/DX =    0.0                 !
 ! A45   A(20,21,23)           111.7435         -DE/DX =    0.0                 !
 ! A46   A(20,21,26)           110.6384         -DE/DX =    0.0                 !
 ! A47   A(23,21,26)           112.6434         -DE/DX =    0.0                 !
 ! A48   A(21,23,22)           112.3488         -DE/DX =    0.0                 !
 ! A49   A(21,23,24)           112.2012         -DE/DX =    0.0                 !
 ! A50   A(21,23,32)           109.5584         -DE/DX =    0.0                 !
 ! A51   A(22,23,24)           108.0305         -DE/DX =    0.0                 !
 ! A52   A(22,23,32)           106.891          -DE/DX =    0.0                 !
 ! A53   A(24,23,32)           107.5624         -DE/DX =    0.0                 !
 ! A54   A(29,25,31)           110.7938         -DE/DX =    0.0                 !
 ! A55   A(21,26,28)           114.8858         -DE/DX =    0.0                 !
 ! A56   A(21,26,29)           112.927          -DE/DX =    0.0                 !
 ! A57   A(21,26,38)           108.1157         -DE/DX =    0.0                 !
 ! A58   A(28,26,29)           107.5739         -DE/DX =    0.0                 !
 ! A59   A(28,26,38)           107.9383         -DE/DX =    0.0                 !
 ! A60   A(29,26,38)           104.8273         -DE/DX =    0.0                 !
 ! A61   A(16,28,26)           113.8793         -DE/DX =    0.0                 !
 ! A62   A(16,28,39)           108.7323         -DE/DX =    0.0                 !
 ! A63   A(16,28,40)           106.046          -DE/DX =    0.0                 !
 ! A64   A(26,28,39)           110.8327         -DE/DX =    0.0                 !
 ! A65   A(26,28,40)           110.8017         -DE/DX =    0.0                 !
 ! A66   A(39,28,40)           106.1577         -DE/DX =    0.0                 !
 ! A67   A(25,29,26)           114.7799         -DE/DX =    0.0                 !
 ! A68   A(25,29,30)           122.7006         -DE/DX =    0.0                 !
 ! A69   A(26,29,30)           122.4977         -DE/DX =    0.0                 !
 ! A70   A(11,36,37)           109.976          -DE/DX =    0.0                 !
 ! A71   L(13,16,28,33,-1)     190.5098         -DE/DX =    0.0                 !
 ! A72   L(13,16,28,33,-2)     181.1409         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -77.7451         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            50.1244         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,34)          166.763          -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           157.7736         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -74.3569         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,34)           42.2817         -DE/DX =    0.0                 !
 ! D7    D(35,1,2,3)            39.7954         -DE/DX =    0.0                 !
 ! D8    D(35,1,2,7)           167.6649         -DE/DX =    0.0                 !
 ! D9    D(35,1,2,34)          -75.6965         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)         -136.4086         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,36)           45.9245         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          -9.609          -DE/DX =    0.0                 !
 ! D13   D(13,1,11,36)         172.7241         -DE/DX =    0.0                 !
 ! D14   D(35,1,11,12)         103.9472         -DE/DX =    0.0                 !
 ! D15   D(35,1,11,36)         -73.7198         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)          -79.2629         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)           36.9528         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          157.3769         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         151.8708         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)         -91.9136         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)          28.5106         -DE/DX =    0.0                 !
 ! D22   D(35,1,13,14)          39.7298         -DE/DX =    0.0                 !
 ! D23   D(35,1,13,15)         155.9454         -DE/DX =    0.0                 !
 ! D24   D(35,1,13,16)         -83.6304         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -51.7471         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -170.7174         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             69.5929         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            179.7815         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             60.8112         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -58.8786         -DE/DX =    0.0                 !
 ! D31   D(34,2,3,4)            61.8981         -DE/DX =    0.0                 !
 ! D32   D(34,2,3,5)           -57.0722         -DE/DX =    0.0                 !
 ! D33   D(34,2,3,6)          -176.7619         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             52.8026         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -68.8592         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           172.0474         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -178.6049         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             59.7333         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -59.3601         -DE/DX =    0.0                 !
 ! D40   D(34,2,7,8)           -61.3583         -DE/DX =    0.0                 !
 ! D41   D(34,2,7,9)           176.98           -DE/DX =    0.0                 !
 ! D42   D(34,2,7,10)           57.8866         -DE/DX =    0.0                 !
 ! D43   D(1,11,36,37)         177.3706         -DE/DX =    0.0                 !
 ! D44   D(12,11,36,37)         -0.3033         -DE/DX =    0.0                 !
 ! D45   D(1,13,16,33)          78.1649         -DE/DX =    0.0                 !
 ! D46   D(14,13,16,33)        -44.5958         -DE/DX =    0.0                 !
 ! D47   D(15,13,16,33)       -159.6619         -DE/DX =    0.0                 !
 ! D48   D(1,13,28,26)        -128.9862         -DE/DX =    0.0                 !
 ! D49   D(1,13,28,39)         106.328          -DE/DX =    0.0                 !
 ! D50   D(1,13,28,40)          -9.6152         -DE/DX =    0.0                 !
 ! D51   D(14,13,28,26)        104.5062         -DE/DX =    0.0                 !
 ! D52   D(14,13,28,39)        -20.1797         -DE/DX =    0.0                 !
 ! D53   D(14,13,28,40)       -136.1229         -DE/DX =    0.0                 !
 ! D54   D(15,13,28,26)         -9.8171         -DE/DX =    0.0                 !
 ! D55   D(15,13,28,39)       -134.5029         -DE/DX =    0.0                 !
 ! D56   D(15,13,28,40)        109.5539         -DE/DX =    0.0                 !
 ! D57   D(33,16,28,26)        149.2126         -DE/DX =    0.0                 !
 ! D58   D(33,16,28,39)         25.1005         -DE/DX =    0.0                 !
 ! D59   D(33,16,28,40)        -88.6837         -DE/DX =    0.0                 !
 ! D60   D(18,20,21,17)        -59.4576         -DE/DX =    0.0                 !
 ! D61   D(18,20,21,23)       -178.2428         -DE/DX =    0.0                 !
 ! D62   D(18,20,21,26)         55.3782         -DE/DX =    0.0                 !
 ! D63   D(19,20,21,17)        179.3048         -DE/DX =    0.0                 !
 ! D64   D(19,20,21,23)         60.5196         -DE/DX =    0.0                 !
 ! D65   D(19,20,21,26)        -65.8594         -DE/DX =    0.0                 !
 ! D66   D(27,20,21,17)         60.1708         -DE/DX =    0.0                 !
 ! D67   D(27,20,21,23)        -58.6144         -DE/DX =    0.0                 !
 ! D68   D(27,20,21,26)        175.0066         -DE/DX =    0.0                 !
 ! D69   D(17,21,23,22)       -178.2971         -DE/DX =    0.0                 !
 ! D70   D(17,21,23,24)         59.7485         -DE/DX =    0.0                 !
 ! D71   D(17,21,23,32)        -59.648          -DE/DX =    0.0                 !
 ! D72   D(20,21,23,22)        -59.6064         -DE/DX =    0.0                 !
 ! D73   D(20,21,23,24)        178.4392         -DE/DX =    0.0                 !
 ! D74   D(20,21,23,32)         59.0426         -DE/DX =    0.0                 !
 ! D75   D(26,21,23,22)         65.6707         -DE/DX =    0.0                 !
 ! D76   D(26,21,23,24)        -56.2837         -DE/DX =    0.0                 !
 ! D77   D(26,21,23,32)       -175.6803         -DE/DX =    0.0                 !
 ! D78   D(17,21,26,28)       -179.8677         -DE/DX =    0.0                 !
 ! D79   D(17,21,26,29)        -55.9778         -DE/DX =    0.0                 !
 ! D80   D(17,21,26,38)         59.5359         -DE/DX =    0.0                 !
 ! D81   D(20,21,26,28)         63.6779         -DE/DX =    0.0                 !
 ! D82   D(20,21,26,29)       -172.4322         -DE/DX =    0.0                 !
 ! D83   D(20,21,26,38)        -56.9185         -DE/DX =    0.0                 !
 ! D84   D(23,21,26,28)        -62.1981         -DE/DX =    0.0                 !
 ! D85   D(23,21,26,29)         61.6918         -DE/DX =    0.0                 !
 ! D86   D(23,21,26,38)        177.2055         -DE/DX =    0.0                 !
 ! D87   D(31,25,29,26)        177.7048         -DE/DX =    0.0                 !
 ! D88   D(31,25,29,30)         -0.6378         -DE/DX =    0.0                 !
 ! D89   D(21,26,28,16)        137.7081         -DE/DX =    0.0                 !
 ! D90   D(21,26,28,39)        -99.3194         -DE/DX =    0.0                 !
 ! D91   D(21,26,28,40)         18.2658         -DE/DX =    0.0                 !
 ! D92   D(29,26,28,16)         11.026          -DE/DX =    0.0                 !
 ! D93   D(29,26,28,39)        133.9984         -DE/DX =    0.0                 !
 ! D94   D(29,26,28,40)       -108.4163         -DE/DX =    0.0                 !
 ! D95   D(38,26,28,16)       -101.5981         -DE/DX =    0.0                 !
 ! D96   D(38,26,28,39)         21.3744         -DE/DX =    0.0                 !
 ! D97   D(38,26,28,40)        138.9596         -DE/DX =    0.0                 !
 ! D98   D(21,26,29,25)         47.6294         -DE/DX =    0.0                 !
 ! D99   D(21,26,29,30)       -134.0241         -DE/DX =    0.0                 !
 ! D100  D(28,26,29,25)        175.4534         -DE/DX =    0.0                 !
 ! D101  D(28,26,29,30)         -6.2002         -DE/DX =    0.0                 !
 ! D102  D(38,26,29,25)        -69.8356         -DE/DX =    0.0                 !
 ! D103  D(38,26,29,30)        108.5108         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   37       0.379 Angstoms.
 Leave Link  103 at Mon Jul 26 13:40:09 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.803495    0.153045    0.453260
      2          6           0       -3.988534   -0.827543    0.329409
      3          6           0       -5.274529   -0.153639   -0.136428
      4          1           0       -5.506067    0.715035    0.473114
      5          1           0       -6.099680   -0.852942   -0.045830
      6          1           0       -5.213310    0.161835   -1.170809
      7          6           0       -3.656493   -2.052730   -0.516960
      8          1           0       -2.755182   -2.560708   -0.184224
      9          1           0       -3.528026   -1.787566   -1.562423
     10          1           0       -4.467443   -2.770694   -0.456828
     11          6           0       -2.133554    0.549183   -0.846504
     12          8           0       -0.935126    0.607298   -0.977929
     13          7           0       -1.757592   -0.345019    1.364859
     14          1           0       -2.047050   -0.178744    2.316214
     15          1           0       -1.659759   -1.346003    1.269323
     16         29           0        0.070791    0.462116    1.045956
     17          1           0        4.447658   -1.067584   -0.657734
     18          1           0        5.330969    1.055919    0.248523
     19          1           0        4.250715    1.970985   -0.796022
     20          6           0        4.785975    1.031300   -0.690228
     21          6           0        3.848376   -0.168127   -0.757200
     22          1           0        2.508250    0.652028   -2.274574
     23          6           0        3.110171   -0.234621   -2.090564
     24          1           0        2.459889   -1.102148   -2.156867
     25          8           0        2.736303   -2.539342    0.392162
     26          6           0        2.893863   -0.178365    0.449492
     27          1           0        5.508644    0.976994   -1.497400
     28          7           0        1.970083    0.966758    0.518787
     29          6           0        2.066076   -1.437293    0.533573
     30          8           0        0.870035   -1.419184    0.748513
     31          1           0        2.161502   -3.303317    0.490786
     32          1           0        3.828504   -0.301445   -2.900311
     33         17           0       -0.393033    2.438029    2.101851
     34          1           0       -4.158157   -1.161204    1.350914
     35          1           0       -3.168709    1.086694    0.872411
     36          8           0       -2.966552    0.869860   -1.801924
     37          1           0       -2.479964    1.149005   -2.581483
     38          1           0        3.494183   -0.179320    1.355117
     39          1           0        2.310292    1.663085    1.162397
     40          1           0        1.898455    1.424379   -0.378159
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543117   0.000000
     3  C    2.558866   1.524773   0.000000
     4  H    2.760457   2.168664   1.086161   0.000000
     5  H    3.482232   2.144385   1.085406   1.755058   0.000000
     6  H    2.906009   2.174764   1.083151   1.759040   1.755278
     7  C    2.556243   1.525672   2.523765   3.472995   2.762358
     8  H    2.788042   2.188341   3.484734   4.327812   3.757830
     9  H    2.890310   2.170885   2.784501   3.784054   3.128415
    10  H    3.485002   2.150199   2.757357   3.754176   2.551645
    11  C    1.514969   2.592122   3.296041   3.625292   4.282194
    12  O    2.396966   3.618176   4.485261   4.796940   5.447360
    13  N    1.474108   2.506410   3.828751   3.996247   4.593666
    14  H    2.037864   2.852665   4.053727   4.020032   4.738946
    15  H    2.054565   2.564260   4.057638   4.435754   4.656784
    16  Cu   2.950988   4.319118   5.509050   5.611904   6.402819
    17  H    7.436629   8.497141   9.778956  10.175126  10.567253
    18  H    8.186977   9.508265  10.681189  10.844722  11.592676
    19  H    7.391041   8.774029   9.781583   9.918816  10.754908
    20  C    7.725215   9.027013  10.145172  10.362409  11.066305
    21  C    6.768733   7.939314   9.144013   9.476247   9.996942
    22  H    5.992053   7.153885   8.111253   8.472487   9.018243
    23  C    6.449245   7.523260   8.609785   9.039571   9.454344
    24  H    6.007618   6.916584   8.050035   8.583438   8.819570
    25  O    6.159711   6.939569   8.375226   8.861952   9.006130
    26  C    5.706989   6.913989   8.189416   8.447339   9.032398
    27  H    8.577623   9.838190  10.927369  11.192650  11.840984
    28  N    4.842878   6.225794   7.359960   7.480527   8.291634
    29  C    5.123314   6.088660   7.482055   7.872327   8.207116
    30  O    4.006731   4.912370   6.335644   6.729443   7.037652
    31  H    6.049714   6.631625   8.099903   8.656737   8.633623
    32  H    7.445562   8.474311   9.514520   9.977346  10.345098
    33  Cl   3.708009   5.170410   5.962855   5.636010   6.928842
    34  H    2.090011   1.087922   2.115103   2.471369   2.411521
    35  H    1.086632   2.152038   2.643986   2.400169   3.632622
    36  O    2.371975   2.910018   3.024597   3.413050   3.983516
    37  H    3.210338   3.828292   3.935069   4.321596   4.851770
    38  H    6.370601   7.580457   8.894699   9.087481   9.718983
    39  H    5.379025   6.824391   7.906766   7.903757   8.861029
    40  H    4.941243   6.342590   7.348488   7.486975   8.322668
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.784869   0.000000
     8  H    3.798418   1.086791   0.000000
     9  H    2.606474   1.086191   1.759111   0.000000
    10  H    3.108989   1.084771   1.746495   1.752537   0.000000
    11  C    3.120914   3.032803   3.239824   2.813803   4.076821
    12  O    4.305635   3.833286   3.738828   3.577728   4.915246
    13  N    4.316075   3.172278   2.881688   3.712730   4.067645
    14  H    4.722343   3.758857   3.525252   4.452575   4.501808
    15  H    4.566787   2.770779   2.188209   3.421138   3.590603
    16  Cu   5.738113   4.760231   4.317051   4.981586   5.771048
    17  H    9.752385   8.165022   7.371196   8.059056   9.078545
    18  H   10.676877   9.540657   8.868659   9.478752  10.542740
    19  H    9.642679   8.876491   8.366190   8.673113   9.929998
    20  C   10.048514   8.989801   8.368250   8.822094  10.006767
    21  C    9.077120   7.741609   7.046966   7.594885   8.718740
    22  H    7.815438   6.957656   6.511141   6.549459   7.979945
    23  C    8.383523   7.181190   6.591447   6.837853   8.156040
    24  H    7.838874   6.403361   5.763305   6.056260   7.325442
    25  O    8.540233   6.475425   5.521692   6.605104   7.257291
    26  C    8.274500   6.881456   6.163511   6.919392   7.856870
    27  H   10.757855   9.702589   9.084635   9.450314  10.707487
    28  N    7.423192   6.469037   5.938466   6.492068   7.507471
    29  C    7.645364   5.850657   5.002183   5.984136   6.741345
    30  O    6.571948   4.742600   3.913474   4.981875   5.636320
    31  H    8.316011   6.035610   5.018057   6.235697   6.717483
    32  H    9.217385   8.048138   7.471701   7.623453   8.993916
    33  Cl   6.255113   6.138018   5.982748   6.411766   7.090730
    34  H    3.036918   2.129657   2.506711   3.045805   2.440092
    35  H    3.034881   3.467602   3.819820   3.784031   4.281708
    36  O    2.438755   3.266295   3.798740   2.726632   4.161200
    37  H    3.230431   3.987177   4.425445   3.280299   4.881421
    38  H    9.072879   7.625386   6.862591   7.772382   8.566555
    39  H    8.018865   7.227036   6.731482   7.308735   8.259418
    40  H    7.266327   6.554922   6.129834   6.416056   7.624270
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.207013   0.000000
    13  N    2.414761   2.659325   0.000000
    14  H    3.246559   3.564493   1.008221   0.000000
    15  H    2.879746   3.064412   1.010281   1.615076   0.000000
    16  Cu   2.906566   2.264742   2.023895   2.551374   2.512765
    17  H    6.779523   5.646426   6.566438   7.198307   6.410273
    18  H    7.561414   6.400734   7.311397   7.761115   7.462007
    19  H    6.540869   5.365229   6.792130   7.346372   7.085320
    20  C    6.938065   5.744001   6.995420   7.562614   7.144151
    21  C    6.025446   4.850969   5.996774   6.648461   5.986129
    22  H    4.857603   3.679692   5.695347   6.520450   5.824400
    23  C    5.445979   4.279160   5.970531   6.783785   5.939380
    24  H    5.054074   3.979727   5.546435   6.416668   5.363743
    25  O    5.898202   5.025722   5.094731   5.670526   4.638839
    26  C    5.242505   4.161244   4.743596   5.281786   4.771894
    27  H    7.681789   6.475238   7.920759   8.542124   8.027270
    28  N    4.344909   3.287798   4.041306   4.547557   4.368973
    29  C    4.846401   3.933473   4.062577   4.656131   3.798882
    30  O    3.929389   3.216495   2.904846   3.536348   2.583883
    31  H    5.922636   5.199918   4.987467   5.550410   4.363397
    32  H    6.363004   5.216660   7.028373   7.858073   6.971224
    33  Cl   3.910238   3.623602   3.185990   3.103099   4.076347
    34  H    3.442832   4.351901   2.535561   2.520676   2.506552
    35  H    2.077289   2.939807   2.069676   2.223515   2.890066
    36  O    1.307496   2.207849   3.600838   4.347887   4.006285
    37  H    1.868137   2.291584   4.281068   5.092913   4.661170
    38  H    6.086812   5.067608   5.254397   5.623964   5.285038
    39  H    5.002423   4.028452   4.541052   4.869297   4.982705
    40  H    4.152399   3.009407   4.419905   5.039510   4.801052
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.939585   0.000000
    18  H    5.353314   2.472005   0.000000
    19  H    4.810544   3.048083   1.759365   0.000000
    20  C    5.056803   2.126224   1.085761   1.086602   0.000000
    21  C    4.233051   1.085383   2.169758   2.176966   1.523877
    22  H    4.123493   3.054921   3.807478   2.638550   2.800363
    23  C    4.422785   2.129719   3.474013   2.800246   2.524246
    24  H    4.291012   2.489944   4.322760   3.808294   3.480418
    25  O    4.067081   2.489395   4.436083   4.903903   4.257018
    26  C    2.955625   2.104979   2.739221   2.830557   2.518400
    27  H    6.025280   2.451740   1.756714   1.749952   1.084770
    28  N    2.034670   3.414839   3.372913   2.817530   3.065147
    29  C    2.802044   2.688462   4.117874   4.261083   3.871626
    30  O    2.065563   3.860122   5.126018   5.030689   4.838330
    31  H    4.342553   3.397662   5.395105   5.817125   5.203033
    32  H    5.502404   2.449383   3.743661   3.125737   2.752713
    33  Cl   2.287856   6.583079   6.173270   5.493651   6.049522
    34  H    4.540063   8.837618   9.806856   9.226542   9.432436
    35  H    3.303722   8.061718   8.522600   7.655945   8.106905
    36  O    4.183555   7.748121   8.549141   7.369754   7.833493
    37  H    4.487369   7.523698   8.308326   7.011816   7.508966
    38  H    3.496660   2.397852   2.474701   3.134253   2.705135
    39  H    2.543865   3.916346   3.213768   2.774067   3.156007
    40  H    2.508866   3.575818   3.508653   2.450819   2.930814
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.184265   0.000000
    23  C    1.525526   1.087342   0.000000
    24  H    2.181596   1.758786   1.086216   0.000000
    25  O    2.860140   4.165132   3.408144   2.939299   0.000000
    26  C    1.538605   2.873810   2.549870   2.799074   2.366923
    27  H    2.148415   3.116402   2.751823   3.748684   4.860137
    28  N    2.538522   2.862088   3.090603   3.417515   3.591081
    29  C    2.540368   3.527956   3.069634   2.739686   1.297580
    30  O    3.564104   4.014066   3.805491   3.327068   2.205606
    31  H    3.772589   4.838616   4.120709   3.456045   0.961135
    32  H    2.147346   1.744628   1.084508   1.751268   4.128130
    33  Cl   5.740712   5.546201   6.082092   6.229663   6.122908
    34  H    8.338761   7.802113   8.095117   7.490431   7.095918
    35  H    7.312297   6.505406   7.067490   6.756379   6.946073
    36  O    6.972239   5.499483   6.183021   5.784554   6.997087
    37  H    6.716453   5.022296   5.779708   5.445194   7.046695
    38  H    2.141836   3.851994   3.467454   3.775633   2.659205
    39  H    3.066577   3.588063   3.850045   4.322778   4.293616
    40  H    2.545965   2.136531   2.674484   3.140437   4.123889
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.458659   0.000000
    28  N    1.472915   4.072656   0.000000
    29  C    1.509040   4.669572   2.406013   0.000000
    30  O    2.392682   5.683528   2.637347   1.215337   0.000000
    31  H    3.209888   5.785958   4.274456   1.868952   2.298754
    32  H    3.479925   2.534845   4.092958   4.023414   4.828643
    33  Cl   4.514365   7.065340   3.202351   4.850241   4.278429
    34  H    7.177014  10.302031   6.540336   6.283738   5.070716
    35  H    6.207577   8.995804   5.152341   5.821365   4.754600
    36  O    6.364913   8.481342   5.455774   6.008732   5.144303
    37  H    6.310842   8.063664   5.426584   6.087610   5.376519
    38  H    1.086528   3.678582   2.082264   2.072901   2.965027
    39  H    2.059060   4.216005   1.007396   3.172917   3.427247
    40  H    2.060249   3.806089   1.009485   3.008075   3.226900
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.825937   0.000000
    33  Cl   6.487237   7.095613   0.000000
    34  H    6.728043   9.088391   5.262561   0.000000
    35  H    6.915850   8.069779   3.322952   2.502203   0.000000
    36  O    6.997776   6.982205   4.931696   3.935167   2.690716
    37  H    7.127778   6.480912   5.286822   4.859748   3.522447
    38  H    3.504635   4.270287   4.745375   7.715078   6.799259
    39  H    5.013816   4.761297   2.964976   7.060665   5.516862
    40  H    4.814080   3.614527   3.525459   6.808634   5.230115
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.960417   0.000000
    38  H    7.266966   7.276792   0.000000
    39  H    6.104219   6.101432   2.198453   0.000000
    40  H    5.099304   4.909279   2.849989   1.612422   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 5.00D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.719888    0.169186    0.069848
      2          6           0       -3.910912   -0.723195    0.477684
      3          6           0       -5.176713   -0.430403   -0.320410
      4          1           0       -5.416166    0.628889   -0.302818
      5          1           0       -6.011070   -0.967290    0.119712
      6          1           0       -5.083840   -0.742134   -1.353567
      7          6           0       -3.568077   -2.209786    0.464111
      8          1           0       -2.681451   -2.441180    1.048464
      9          1           0       -3.408188   -2.569044   -0.548400
     10          1           0       -4.387587   -2.779015    0.889681
     11          6           0       -2.010431   -0.218661   -1.211314
     12          8           0       -0.808311   -0.235056   -1.318643
     13          7           0       -1.704578    0.268532    1.133930
     14          1           0       -2.018438    0.933179    1.824036
     15          1           0       -1.614268   -0.616230    1.613209
     16         29           0        0.139956    0.775212    0.472781
     17          1           0        4.546415   -1.412836    0.031120
     18          1           0        5.425835    0.862407   -0.369751
     19          1           0        4.384063    1.035748   -1.776887
     20          6           0        4.906685    0.316796   -1.151844
     21          6           0        3.959218   -0.724264   -0.568149
     22          1           0        2.669752   -0.894247   -2.322970
     23          6           0        3.257388   -1.525195   -1.660473
     24          1           0        2.600448   -2.287906   -1.252346
     25          8           0        2.792008   -2.065393    1.672251
     26          6           0        2.971772   -0.069174    0.413235
     27          1           0        5.650729   -0.171674   -1.771944
     28          7           0        2.058050    0.915174   -0.191453
     29          6           0        2.129308   -1.075061    1.158652
     30          8           0        0.928043   -0.948880    1.293131
     31          1           0        2.207020   -2.649874    2.162100
     32          1           0        3.997042   -2.025535   -2.275883
     33         17           0       -0.332793    3.001538    0.239827
     34          1           0       -4.111972   -0.434485    1.507148
     35          1           0       -3.087059    1.175843   -0.110695
     36          8           0       -2.813512   -0.488383   -2.207234
     37          1           0       -2.302840   -0.685862   -2.996295
     38          1           0        3.546878    0.437154    1.183578
     39          1           0        2.387418    1.854015   -0.033530
     40          1           0        2.015784    0.797058   -1.193113
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5188543      0.1925945      0.1748677
 Leave Link  202 at Mon Jul 26 13:40:09 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37870-102.75032 -39.75275 -34.83673 -34.82342
 Alpha  occ. eigenvalues --  -34.79745 -19.77480 -19.76200 -19.73543 -19.71527
 Alpha  occ. eigenvalues --  -14.85947 -14.85562 -10.78168 -10.76813 -10.66812
 Alpha  occ. eigenvalues --  -10.66257 -10.61237 -10.60906 -10.58106 -10.57768
 Alpha  occ. eigenvalues --  -10.57767 -10.57150  -9.82688  -7.47763  -7.47432
 Alpha  occ. eigenvalues --   -7.47419  -4.78101  -3.24138  -3.21546  -3.16342
 Alpha  occ. eigenvalues --   -1.32310  -1.30767  -1.22591  -1.20909  -1.08865
 Alpha  occ. eigenvalues --   -1.08449  -0.94267  -0.93694  -0.87009  -0.86528
 Alpha  occ. eigenvalues --   -0.85337  -0.80643  -0.80126  -0.75743  -0.74922
 Alpha  occ. eigenvalues --   -0.69699  -0.69520  -0.67349  -0.65745  -0.65052
 Alpha  occ. eigenvalues --   -0.63813  -0.63628  -0.61361  -0.59052  -0.58539
 Alpha  occ. eigenvalues --   -0.58278  -0.57754  -0.56924  -0.55735  -0.54837
 Alpha  occ. eigenvalues --   -0.54250  -0.54031  -0.53408  -0.53032  -0.52476
 Alpha  occ. eigenvalues --   -0.51670  -0.50914  -0.50126  -0.48377  -0.47895
 Alpha  occ. eigenvalues --   -0.46388  -0.46078  -0.45361  -0.45193  -0.44642
 Alpha  occ. eigenvalues --   -0.43818  -0.42823  -0.41855  -0.41620  -0.41218
 Alpha  occ. eigenvalues --   -0.41100  -0.40804  -0.40090  -0.39116  -0.34722
 Alpha  occ. eigenvalues --   -0.34601  -0.34421
 Alpha virt. eigenvalues --   -0.00539   0.00381   0.01011   0.01581   0.01758
 Alpha virt. eigenvalues --    0.02232   0.02679   0.03197   0.03627   0.04342
 Alpha virt. eigenvalues --    0.04615   0.04731   0.05051   0.05185   0.05479
 Alpha virt. eigenvalues --    0.06210   0.06621   0.06930   0.07098   0.07491
 Alpha virt. eigenvalues --    0.08204   0.08451   0.08978   0.09233   0.09326
 Alpha virt. eigenvalues --    0.09980   0.10483   0.10817   0.10931   0.11360
 Alpha virt. eigenvalues --    0.11530   0.11684   0.12114   0.12607   0.13083
 Alpha virt. eigenvalues --    0.13693   0.13808   0.13945   0.14291   0.14589
 Alpha virt. eigenvalues --    0.14713   0.15060   0.15301   0.15575   0.15616
 Alpha virt. eigenvalues --    0.15715   0.16030   0.16118   0.16612   0.16642
 Alpha virt. eigenvalues --    0.16740   0.17377   0.17596   0.17827   0.18121
 Alpha virt. eigenvalues --    0.18547   0.18595   0.18808   0.19234   0.19608
 Alpha virt. eigenvalues --    0.19666   0.19863   0.20224   0.20809   0.21020
 Alpha virt. eigenvalues --    0.21106   0.21288   0.21468   0.22322   0.22797
 Alpha virt. eigenvalues --    0.23075   0.23102   0.23524   0.23869   0.24197
 Alpha virt. eigenvalues --    0.24428   0.24843   0.25469   0.25557   0.25953
 Alpha virt. eigenvalues --    0.26568   0.26904   0.27141   0.27423   0.27834
 Alpha virt. eigenvalues --    0.28242   0.28669   0.29174   0.29490   0.29819
 Alpha virt. eigenvalues --    0.30522   0.30767   0.31024   0.31249   0.31555
 Alpha virt. eigenvalues --    0.32038   0.32403   0.32566   0.33182   0.33342
 Alpha virt. eigenvalues --    0.33598   0.34051   0.34361   0.34518   0.34736
 Alpha virt. eigenvalues --    0.35607   0.35844   0.36427   0.36838   0.37009
 Alpha virt. eigenvalues --    0.37406   0.37737   0.37987   0.38466   0.38873
 Alpha virt. eigenvalues --    0.39353   0.39753   0.40776   0.41303   0.41700
 Alpha virt. eigenvalues --    0.41879   0.42380   0.43427   0.43930   0.45034
 Alpha virt. eigenvalues --    0.45082   0.45661   0.45912   0.46945   0.47152
 Alpha virt. eigenvalues --    0.47926   0.49475   0.50453   0.50691   0.51094
 Alpha virt. eigenvalues --    0.51632   0.51696   0.52873   0.52982   0.53940
 Alpha virt. eigenvalues --    0.54654   0.55250   0.55820   0.56278   0.57697
 Alpha virt. eigenvalues --    0.58370   0.58890   0.59159   0.59343   0.60309
 Alpha virt. eigenvalues --    0.61437   0.62098   0.62356   0.63034   0.64184
 Alpha virt. eigenvalues --    0.64515   0.65703   0.66255   0.66873   0.68191
 Alpha virt. eigenvalues --    0.69093   0.69953   0.70431   0.70695   0.71396
 Alpha virt. eigenvalues --    0.71815   0.72908   0.73775   0.74215   0.74970
 Alpha virt. eigenvalues --    0.75410   0.75723   0.76151   0.76244   0.76767
 Alpha virt. eigenvalues --    0.76912   0.77916   0.78281   0.78503   0.79934
 Alpha virt. eigenvalues --    0.80203   0.81020   0.81350   0.81959   0.82311
 Alpha virt. eigenvalues --    0.82884   0.83027   0.84169   0.84552   0.85106
 Alpha virt. eigenvalues --    0.85768   0.86666   0.87679   0.88245   0.88904
 Alpha virt. eigenvalues --    0.90390   0.91239   0.92829   0.94248   0.96667
 Alpha virt. eigenvalues --    0.97913   0.98212   0.99316   1.00225   1.01140
 Alpha virt. eigenvalues --    1.03267   1.05467   1.05692   1.06906   1.07422
 Alpha virt. eigenvalues --    1.09227   1.10620   1.11019   1.12338   1.13640
 Alpha virt. eigenvalues --    1.14715   1.14944   1.15691   1.17178   1.18833
 Alpha virt. eigenvalues --    1.19621   1.20674   1.21712   1.22304   1.23003
 Alpha virt. eigenvalues --    1.25039   1.26607   1.27376   1.28403   1.28979
 Alpha virt. eigenvalues --    1.30723   1.31547   1.32406   1.33919   1.34491
 Alpha virt. eigenvalues --    1.35057   1.36459   1.38474   1.39709   1.40022
 Alpha virt. eigenvalues --    1.41962   1.44237   1.46822   1.47925   1.48989
 Alpha virt. eigenvalues --    1.52694   1.53279   1.53606   1.54466   1.55155
 Alpha virt. eigenvalues --    1.55791   1.57237   1.57587   1.58319   1.59261
 Alpha virt. eigenvalues --    1.59779   1.61159   1.61808   1.63241   1.63711
 Alpha virt. eigenvalues --    1.64056   1.65039   1.66056   1.66757   1.67432
 Alpha virt. eigenvalues --    1.67737   1.68208   1.69389   1.69659   1.71055
 Alpha virt. eigenvalues --    1.71833   1.72118   1.73257   1.74035   1.74194
 Alpha virt. eigenvalues --    1.75305   1.76530   1.76815   1.77604   1.78546
 Alpha virt. eigenvalues --    1.79715   1.80717   1.81208   1.81436   1.83323
 Alpha virt. eigenvalues --    1.83796   1.84889   1.86224   1.87380   1.88543
 Alpha virt. eigenvalues --    1.89089   1.89601   1.89713   1.90178   1.91316
 Alpha virt. eigenvalues --    1.92176   1.93608   1.95589   1.95656   1.96484
 Alpha virt. eigenvalues --    1.99024   1.99685   2.00473   2.01625   2.03143
 Alpha virt. eigenvalues --    2.03619   2.05589   2.06518   2.07198   2.08823
 Alpha virt. eigenvalues --    2.09529   2.11549   2.12578   2.13879   2.15274
 Alpha virt. eigenvalues --    2.16657   2.17686   2.18559   2.19017   2.19816
 Alpha virt. eigenvalues --    2.20890   2.23109   2.23902   2.25059   2.25971
 Alpha virt. eigenvalues --    2.26862   2.27844   2.28558   2.29060   2.30790
 Alpha virt. eigenvalues --    2.32130   2.34935   2.36005   2.39088   2.39459
 Alpha virt. eigenvalues --    2.41195   2.44209   2.45758   2.47543   2.48420
 Alpha virt. eigenvalues --    2.49257   2.50726   2.51449   2.53443   2.55628
 Alpha virt. eigenvalues --    2.58818   2.59644   2.60298   2.61420   2.62513
 Alpha virt. eigenvalues --    2.63298   2.63824   2.64073   2.64533   2.64769
 Alpha virt. eigenvalues --    2.65336   2.66661   2.67105   2.68315   2.69037
 Alpha virt. eigenvalues --    2.70984   2.71982   2.73250   2.74347   2.75742
 Alpha virt. eigenvalues --    2.76135   2.76368   2.77483   2.78665   2.79547
 Alpha virt. eigenvalues --    2.79953   2.81602   2.83304   2.83847   2.85074
 Alpha virt. eigenvalues --    2.85736   2.87349   2.87775   2.88785   2.89868
 Alpha virt. eigenvalues --    2.91067   2.93408   2.96224   2.97070   2.97755
 Alpha virt. eigenvalues --    2.98189   2.99032   3.00300   3.01435   3.03837
 Alpha virt. eigenvalues --    3.07000   3.08127   3.08732   3.09165   3.10134
 Alpha virt. eigenvalues --    3.12654   3.13465   3.14382   3.15516   3.17386
 Alpha virt. eigenvalues --    3.18538   3.19143   3.21030   3.24122   3.25301
 Alpha virt. eigenvalues --    3.27259   3.28541   3.31852   3.33433   3.34229
 Alpha virt. eigenvalues --    3.35774   3.36450   3.40711   3.41249   3.42679
 Alpha virt. eigenvalues --    3.46323   3.47813   3.50247   3.60435   3.62734
 Alpha virt. eigenvalues --    3.69763   3.73220   3.74743   3.76402   3.82638
 Alpha virt. eigenvalues --    3.85378   3.93698   3.94668   3.95103   3.95639
 Alpha virt. eigenvalues --    3.98215   3.98695   3.99355   3.99543   4.00163
 Alpha virt. eigenvalues --    4.01429   4.02056   4.02892   4.04078   4.05629
 Alpha virt. eigenvalues --    4.08252   4.09465   4.11037   4.11331   4.16792
 Alpha virt. eigenvalues --    4.22786   4.25098   4.25629   4.26660   4.31086
 Alpha virt. eigenvalues --    4.40060   4.43244   4.46633   4.47564   4.49860
 Alpha virt. eigenvalues --    4.54272   4.89115   4.89680   4.98679   5.00140
 Alpha virt. eigenvalues --    5.18629   5.20042   5.25124   5.29001   5.47134
 Alpha virt. eigenvalues --    5.48501   5.60521   5.62648   5.84572   5.87159
 Alpha virt. eigenvalues --    6.11498   6.14837   7.62011   7.66115   7.67515
 Alpha virt. eigenvalues --    7.72040   7.79667  10.07175  10.14338  10.20235
 Alpha virt. eigenvalues --   10.30911  24.21295  24.22158  24.24975  24.26392
 Alpha virt. eigenvalues --   24.27914  24.29171  24.41289  24.42319  24.42630
 Alpha virt. eigenvalues --   24.43271  26.30870  26.51720  26.82051  32.99821
 Alpha virt. eigenvalues --   36.10368  36.12555  43.73217  43.77633  43.85357
 Alpha virt. eigenvalues --   50.49132  50.50525  50.60913  50.63044 185.52839
 Alpha virt. eigenvalues --  217.11966 982.31980
  Beta  occ. eigenvalues -- -325.37867-102.74957 -39.72345 -34.79723 -34.79357
  Beta  occ. eigenvalues --  -34.78903 -19.77475 -19.76201 -19.73381 -19.71519
  Beta  occ. eigenvalues --  -14.85739 -14.85341 -10.78171 -10.76811 -10.66816
  Beta  occ. eigenvalues --  -10.66264 -10.61233 -10.60900 -10.58106 -10.57768
  Beta  occ. eigenvalues --  -10.57766 -10.57148  -9.82613  -7.47509  -7.47388
  Beta  occ. eigenvalues --   -7.47376  -4.71609  -3.14138  -3.13271  -3.12633
  Beta  occ. eigenvalues --   -1.32210  -1.30762  -1.22372  -1.20896  -1.08528
  Beta  occ. eigenvalues --   -1.08110  -0.94186  -0.93617  -0.86695  -0.86226
  Beta  occ. eigenvalues --   -0.85302  -0.80639  -0.80122  -0.75607  -0.74857
  Beta  occ. eigenvalues --   -0.69623  -0.69445  -0.66515  -0.65553  -0.64658
  Beta  occ. eigenvalues --   -0.63615  -0.62013  -0.58924  -0.58689  -0.58095
  Beta  occ. eigenvalues --   -0.57215  -0.56727  -0.54618  -0.54455  -0.53161
  Beta  occ. eigenvalues --   -0.52689  -0.52355  -0.51615  -0.51355  -0.50894
  Beta  occ. eigenvalues --   -0.50548  -0.49936  -0.47962  -0.47834  -0.46369
  Beta  occ. eigenvalues --   -0.46166  -0.45421  -0.45034  -0.44487  -0.43874
  Beta  occ. eigenvalues --   -0.43550  -0.41820  -0.41627  -0.41300  -0.41141
  Beta  occ. eigenvalues --   -0.40560  -0.39916  -0.39131  -0.37507  -0.34364
  Beta  occ. eigenvalues --   -0.34178
  Beta virt. eigenvalues --   -0.03842  -0.00491   0.00402   0.01019   0.01588
  Beta virt. eigenvalues --    0.01769   0.02248   0.02699   0.03210   0.03630
  Beta virt. eigenvalues --    0.04353   0.04638   0.04737   0.05066   0.05196
  Beta virt. eigenvalues --    0.05518   0.06215   0.06630   0.06961   0.07129
  Beta virt. eigenvalues --    0.07496   0.08212   0.08465   0.08987   0.09297
  Beta virt. eigenvalues --    0.09351   0.09984   0.10492   0.10873   0.10953
  Beta virt. eigenvalues --    0.11376   0.11539   0.11695   0.12132   0.12640
  Beta virt. eigenvalues --    0.13104   0.13702   0.13822   0.13956   0.14299
  Beta virt. eigenvalues --    0.14609   0.14735   0.15130   0.15324   0.15591
  Beta virt. eigenvalues --    0.15641   0.15757   0.16073   0.16126   0.16618
  Beta virt. eigenvalues --    0.16667   0.16755   0.17397   0.17604   0.17853
  Beta virt. eigenvalues --    0.18144   0.18562   0.18631   0.18862   0.19264
  Beta virt. eigenvalues --    0.19617   0.19717   0.19876   0.20304   0.20818
  Beta virt. eigenvalues --    0.21037   0.21117   0.21323   0.21525   0.22380
  Beta virt. eigenvalues --    0.22828   0.23090   0.23146   0.23608   0.23904
  Beta virt. eigenvalues --    0.24230   0.24478   0.24862   0.25488   0.25598
  Beta virt. eigenvalues --    0.26007   0.26609   0.26943   0.27159   0.27452
  Beta virt. eigenvalues --    0.27897   0.28260   0.28689   0.29245   0.29519
  Beta virt. eigenvalues --    0.29847   0.30545   0.30789   0.31069   0.31286
  Beta virt. eigenvalues --    0.31596   0.32075   0.32435   0.32608   0.33215
  Beta virt. eigenvalues --    0.33399   0.33645   0.34069   0.34435   0.34584
  Beta virt. eigenvalues --    0.34775   0.35645   0.35862   0.36460   0.36901
  Beta virt. eigenvalues --    0.37088   0.37438   0.37752   0.38068   0.38510
  Beta virt. eigenvalues --    0.38939   0.39378   0.39798   0.40821   0.41362
  Beta virt. eigenvalues --    0.41731   0.41913   0.42427   0.43460   0.43991
  Beta virt. eigenvalues --    0.45088   0.45148   0.45708   0.45957   0.46961
  Beta virt. eigenvalues --    0.47179   0.47949   0.49497   0.50481   0.50770
  Beta virt. eigenvalues --    0.51246   0.51696   0.51781   0.52913   0.53032
  Beta virt. eigenvalues --    0.54008   0.54707   0.55370   0.55890   0.56454
  Beta virt. eigenvalues --    0.57764   0.58412   0.58939   0.59223   0.59413
  Beta virt. eigenvalues --    0.60370   0.61492   0.62123   0.62410   0.63103
  Beta virt. eigenvalues --    0.64214   0.64549   0.65755   0.66358   0.66923
  Beta virt. eigenvalues --    0.68233   0.69191   0.69996   0.70473   0.70714
  Beta virt. eigenvalues --    0.71416   0.71866   0.72930   0.73806   0.74299
  Beta virt. eigenvalues --    0.74986   0.75426   0.75745   0.76178   0.76264
  Beta virt. eigenvalues --    0.76818   0.76940   0.77936   0.78326   0.78530
  Beta virt. eigenvalues --    0.80018   0.80237   0.81082   0.81384   0.82004
  Beta virt. eigenvalues --    0.82328   0.82919   0.83081   0.84178   0.84617
  Beta virt. eigenvalues --    0.85223   0.85941   0.86722   0.87843   0.88407
  Beta virt. eigenvalues --    0.88925   0.90416   0.91358   0.92907   0.94492
  Beta virt. eigenvalues --    0.96787   0.98052   0.98341   0.99456   1.00296
  Beta virt. eigenvalues --    1.01243   1.03367   1.05561   1.05774   1.06967
  Beta virt. eigenvalues --    1.07566   1.09386   1.10791   1.11178   1.12415
  Beta virt. eigenvalues --    1.13807   1.14882   1.15002   1.15834   1.17232
  Beta virt. eigenvalues --    1.18882   1.19717   1.20725   1.21740   1.22418
  Beta virt. eigenvalues --    1.23220   1.25085   1.26662   1.27461   1.28489
  Beta virt. eigenvalues --    1.29043   1.30944   1.31596   1.32514   1.33987
  Beta virt. eigenvalues --    1.34565   1.35093   1.36493   1.38618   1.39848
  Beta virt. eigenvalues --    1.40115   1.42030   1.44418   1.46952   1.47999
  Beta virt. eigenvalues --    1.49020   1.52881   1.53312   1.53671   1.54494
  Beta virt. eigenvalues --    1.55203   1.55807   1.57309   1.57609   1.58411
  Beta virt. eigenvalues --    1.59313   1.59801   1.61252   1.62070   1.63374
  Beta virt. eigenvalues --    1.63746   1.64217   1.65093   1.66076   1.66790
  Beta virt. eigenvalues --    1.67601   1.67984   1.68281   1.69426   1.69747
  Beta virt. eigenvalues --    1.71144   1.71881   1.72235   1.73300   1.74209
  Beta virt. eigenvalues --    1.74241   1.75372   1.76638   1.76837   1.77667
  Beta virt. eigenvalues --    1.78623   1.79786   1.80772   1.81269   1.81477
  Beta virt. eigenvalues --    1.83349   1.83877   1.85054   1.86281   1.87449
  Beta virt. eigenvalues --    1.88800   1.89231   1.89666   1.89797   1.90281
  Beta virt. eigenvalues --    1.91367   1.92215   1.93687   1.95691   1.96365
  Beta virt. eigenvalues --    1.96666   1.99248   1.99819   2.00581   2.01721
  Beta virt. eigenvalues --    2.03442   2.03845   2.05718   2.06762   2.07286
  Beta virt. eigenvalues --    2.08914   2.09782   2.11711   2.12730   2.13991
  Beta virt. eigenvalues --    2.15363   2.16813   2.17888   2.18645   2.19110
  Beta virt. eigenvalues --    2.19930   2.20963   2.23188   2.24130   2.25144
  Beta virt. eigenvalues --    2.26038   2.26912   2.28175   2.28724   2.29378
  Beta virt. eigenvalues --    2.30975   2.32570   2.35723   2.36639   2.39319
  Beta virt. eigenvalues --    2.39854   2.42070   2.44235   2.45834   2.47700
  Beta virt. eigenvalues --    2.48448   2.49404   2.51176   2.51841   2.53744
  Beta virt. eigenvalues --    2.55939   2.58890   2.59667   2.60459   2.61515
  Beta virt. eigenvalues --    2.62623   2.63336   2.63935   2.64145   2.64554
  Beta virt. eigenvalues --    2.64829   2.65375   2.66713   2.67244   2.68329
  Beta virt. eigenvalues --    2.69141   2.71121   2.72076   2.73548   2.74530
  Beta virt. eigenvalues --    2.75771   2.76205   2.76409   2.77622   2.78868
  Beta virt. eigenvalues --    2.79593   2.80034   2.81688   2.83349   2.83876
  Beta virt. eigenvalues --    2.85088   2.85766   2.87406   2.87803   2.88841
  Beta virt. eigenvalues --    2.89893   2.91114   2.93530   2.96288   2.97139
  Beta virt. eigenvalues --    2.97784   2.98256   2.99071   3.00359   3.01537
  Beta virt. eigenvalues --    3.03935   3.07177   3.08157   3.08930   3.09292
  Beta virt. eigenvalues --    3.10197   3.12681   3.13535   3.14412   3.15572
  Beta virt. eigenvalues --    3.17419   3.18581   3.19173   3.21057   3.24290
  Beta virt. eigenvalues --    3.25379   3.27302   3.28653   3.31925   3.33444
  Beta virt. eigenvalues --    3.34268   3.35865   3.36518   3.40796   3.41299
  Beta virt. eigenvalues --    3.42709   3.46434   3.47924   3.50264   3.60459
  Beta virt. eigenvalues --    3.62754   3.69874   3.73344   3.74902   3.76445
  Beta virt. eigenvalues --    3.82761   3.85406   3.93702   3.94695   3.95108
  Beta virt. eigenvalues --    3.95649   3.98246   3.98710   3.99403   3.99564
  Beta virt. eigenvalues --    4.00215   4.01728   4.02661   4.03483   4.05786
  Beta virt. eigenvalues --    4.07487   4.09069   4.10783   4.12023   4.16073
  Beta virt. eigenvalues --    4.21164   4.23230   4.25164   4.26233   4.26742
  Beta virt. eigenvalues --    4.32927   4.40536   4.43482   4.46669   4.47595
  Beta virt. eigenvalues --    4.50059   4.54477   4.89238   4.89809   4.98790
  Beta virt. eigenvalues --    5.00252   5.18628   5.20040   5.25230   5.29029
  Beta virt. eigenvalues --    5.47426   5.48559   5.60560   5.62652   5.84613
  Beta virt. eigenvalues --    5.87180   6.11568   6.14919   7.63984   7.67803
  Beta virt. eigenvalues --    7.69184   7.74123   7.90356  10.07313  10.16985
  Beta virt. eigenvalues --   10.22995  10.34412  24.21294  24.22157  24.24973
  Beta virt. eigenvalues --   24.26392  24.27916  24.29174  24.41290  24.42320
  Beta virt. eigenvalues --   24.42630  24.43272  26.30909  26.51758  26.82222
  Beta virt. eigenvalues --   33.02657  36.10549  36.12738  43.75225  43.79786
  Beta virt. eigenvalues --   43.88075  50.49153  50.50531  50.61017  50.63054
  Beta virt. eigenvalues --  185.53842 217.12022 982.32168
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   18.435780  -3.471201  -0.422262   0.010922   0.040118  -0.074482
     2  C   -3.471201   8.445927  -0.054994  -0.019753  -0.069371   0.080995
     3  C   -0.422262  -0.054994   5.987956   0.404078   0.411086   0.385878
     4  H    0.010922  -0.019753   0.404078   0.564848  -0.013841  -0.049060
     5  H    0.040118  -0.069371   0.411086  -0.013841   0.534189  -0.037396
     6  H   -0.074482   0.080995   0.385878  -0.049060  -0.037396   0.535847
     7  C    1.022370  -0.601573  -0.364732   0.000262  -0.007690  -0.017967
     8  H   -0.168686   0.014424   0.026766  -0.005006   0.000994  -0.002532
     9  H    0.001708   0.072046  -0.005410  -0.001571   0.004484   0.005167
    10  H    0.032003  -0.073287  -0.002303   0.001075  -0.002878   0.004387
    11  C   -7.501775   0.692727   0.491404   0.001887  -0.008792  -0.009079
    12  O    0.316847  -0.029973  -0.014599   0.000301   0.000075   0.000217
    13  N   -1.769234  -0.072174   0.118897  -0.011035  -0.009595   0.010099
    14  H   -0.046851   0.004732   0.013616  -0.000578  -0.000745   0.001429
    15  H   -0.114521   0.105581  -0.018754   0.001103   0.001485  -0.000005
    16  Cu   1.141997   0.017323  -0.072678  -0.000790   0.000392  -0.005908
    17  H   -0.003159   0.000500   0.000005  -0.000001  -0.000001   0.000006
    18  H    0.000523  -0.000014   0.000004   0.000001   0.000000  -0.000001
    19  H    0.001315  -0.000194  -0.000037  -0.000006  -0.000002   0.000006
    20  C   -0.000359  -0.000275   0.000066   0.000002  -0.000001   0.000000
    21  C   -0.117748   0.020246   0.000238   0.000079   0.000008   0.000165
    22  H    0.002795   0.000482  -0.000014   0.000005  -0.000008   0.000032
    23  C    0.056480  -0.006006  -0.000010   0.000071   0.000006  -0.000092
    24  H    0.001477  -0.001395  -0.000062  -0.000019   0.000001  -0.000028
    25  O   -0.008930   0.002257   0.000088   0.000001   0.000004   0.000006
    26  C    0.324170  -0.065852   0.000583  -0.000257  -0.000010  -0.000604
    27  H   -0.000362   0.000043   0.000000   0.000000   0.000000   0.000000
    28  N   -0.261671   0.021977  -0.000453  -0.000394   0.000039   0.000221
    29  C   -0.098919   0.017713  -0.005708  -0.000184  -0.000216   0.000387
    30  O    0.049706  -0.005972  -0.001488  -0.000020   0.000008   0.000017
    31  H    0.002822  -0.001171  -0.000219  -0.000007  -0.000009   0.000002
    32  H   -0.001454   0.000242   0.000020   0.000004   0.000000   0.000005
    33  Cl  -0.476142  -0.006657   0.014912  -0.002397   0.000031   0.001485
    34  H   -0.147767   0.598499  -0.063657  -0.011874  -0.011691   0.009918
    35  H    0.346773  -0.010944  -0.106362  -0.022458   0.001732   0.004472
    36  O    0.038763  -0.044081   0.045106   0.003034   0.001756  -0.015170
    37  H   -0.145671   0.019792  -0.006014   0.000251  -0.000547  -0.000885
    38  H    0.010254  -0.003228  -0.000196  -0.000046  -0.000009   0.000003
    39  H    0.016191   0.001506   0.000336   0.000213   0.000008  -0.000077
    40  H   -0.065078   0.007111   0.000761  -0.000051   0.000056  -0.000026
               7          8          9         10         11         12
     1  C    1.022370  -0.168686   0.001708   0.032003  -7.501775   0.316847
     2  C   -0.601573   0.014424   0.072046  -0.073287   0.692727  -0.029973
     3  C   -0.364732   0.026766  -0.005410  -0.002303   0.491404  -0.014599
     4  H    0.000262  -0.005006  -0.001571   0.001075   0.001887   0.000301
     5  H   -0.007690   0.000994   0.004484  -0.002878  -0.008792   0.000075
     6  H   -0.017967  -0.002532   0.005167   0.004387  -0.009079   0.000217
     7  C    6.163487   0.339168   0.380689   0.421866  -0.641168   0.018050
     8  H    0.339168   0.604889  -0.047868  -0.030527   0.103468  -0.002218
     9  H    0.380689  -0.047868   0.510798  -0.018142  -0.073620   0.002878
    10  H    0.421866  -0.030527  -0.018142   0.509822  -0.023244  -0.000210
    11  C   -0.641168   0.103468  -0.073620  -0.023244  11.714553  -0.014067
    12  O    0.018050  -0.002218   0.002878  -0.000210  -0.014067   8.003461
    13  N   -0.108118   0.041998  -0.023792   0.002120   1.244655  -0.041050
    14  H    0.002718   0.005302  -0.001213   0.000449   0.009806   0.003702
    15  H   -0.017104  -0.007946   0.001747  -0.001441   0.047298  -0.013921
    16  Cu   0.112810   0.010665   0.006464  -0.004283  -1.418784   0.238582
    17  H    0.000028  -0.000033  -0.000027   0.000026   0.001462   0.000012
    18  H   -0.000003  -0.000004   0.000002  -0.000001  -0.000198  -0.000044
    19  H    0.000117   0.000046  -0.000014   0.000007  -0.003208   0.000030
    20  C   -0.000129   0.000020  -0.000015   0.000006  -0.000535   0.001460
    21  C   -0.005622  -0.003608   0.000404   0.000137   0.120379   0.001358
    22  H    0.000941   0.000016  -0.000167   0.000082  -0.010835   0.005406
    23  C    0.001531   0.000302  -0.000048  -0.000151  -0.051072   0.010816
    24  H    0.000380   0.000254   0.000006   0.000006  -0.000209  -0.000196
    25  O   -0.000652  -0.000341   0.000019   0.000008   0.008768   0.000493
    26  C    0.024465   0.013051  -0.001600  -0.000704  -0.309158  -0.037030
    27  H   -0.000011  -0.000013   0.000001   0.000000   0.000328   0.000130
    28  N   -0.009233  -0.001426   0.000159  -0.000198   0.242114  -0.026172
    29  C   -0.005822  -0.015852   0.001299   0.001790   0.040671   0.033553
    30  O    0.005357   0.000517   0.000351   0.000456  -0.040218  -0.011306
    31  H    0.000778  -0.001241   0.000073   0.000073  -0.002221   0.001100
    32  H   -0.000195   0.000014  -0.000041  -0.000009   0.001965   0.000928
    33  Cl  -0.015811   0.002861   0.000005  -0.000859   0.539558  -0.051345
    34  H   -0.067158  -0.008307   0.008581  -0.002487  -0.047262  -0.000769
    35  H    0.010192   0.003376   0.000881  -0.005378  -0.028119  -0.005430
    36  O   -0.026102   0.000750   0.006234   0.000197   0.271827  -0.102102
    37  H    0.000430   0.001372  -0.004742   0.000249   0.127974  -0.010602
    38  H    0.000842   0.000433  -0.000040   0.000002  -0.009908  -0.000610
    39  H    0.000339  -0.000378   0.000069   0.000059  -0.013216   0.001607
    40  H   -0.005791  -0.000485   0.000501  -0.000267   0.087785  -0.015367
              13         14         15         16         17         18
     1  C   -1.769234  -0.046851  -0.114521   1.141997  -0.003159   0.000523
     2  C   -0.072174   0.004732   0.105581   0.017323   0.000500  -0.000014
     3  C    0.118897   0.013616  -0.018754  -0.072678   0.000005   0.000004
     4  H   -0.011035  -0.000578   0.001103  -0.000790  -0.000001   0.000001
     5  H   -0.009595  -0.000745   0.001485   0.000392  -0.000001   0.000000
     6  H    0.010099   0.001429  -0.000005  -0.005908   0.000006  -0.000001
     7  C   -0.108118   0.002718  -0.017104   0.112810   0.000028  -0.000003
     8  H    0.041998   0.005302  -0.007946   0.010665  -0.000033  -0.000004
     9  H   -0.023792  -0.001213   0.001747   0.006464  -0.000027   0.000002
    10  H    0.002120   0.000449  -0.001441  -0.004283   0.000026  -0.000001
    11  C    1.244655   0.009806   0.047298  -1.418784   0.001462  -0.000198
    12  O   -0.041050   0.003702  -0.013921   0.238582   0.000012  -0.000044
    13  N    7.270008   0.336858   0.347425  -0.612303   0.001813  -0.000487
    14  H    0.336858   0.369495  -0.030722   0.023367   0.000176  -0.000047
    15  H    0.347425  -0.030722   0.393529  -0.028025   0.000265  -0.000032
    16  Cu  -0.612303   0.023367  -0.028025  30.652298  -0.015201   0.008914
    17  H    0.001813   0.000176   0.000265  -0.015201   0.533073  -0.016164
    18  H   -0.000487  -0.000047  -0.000032   0.008914  -0.016164   0.551090
    19  H    0.000685   0.000226  -0.000316   0.017697   0.017967  -0.051261
    20  C    0.001349   0.000481   0.000055   0.127382  -0.086533   0.398730
    21  C    0.019375  -0.000936   0.018318  -0.485382   0.822698  -0.047155
    22  H    0.001252   0.000829  -0.000474   0.011551   0.019160  -0.003735
    23  C   -0.007052  -0.000560  -0.004343  -0.027506  -0.145601   0.021340
    24  H   -0.005165  -0.000421  -0.000764   0.028531  -0.022504  -0.000861
    25  O   -0.004332  -0.000555   0.000803  -0.022771  -0.003826   0.000519
    26  C   -0.316232   0.010757  -0.073625   1.875132  -0.535239   0.055084
    27  H   -0.000033   0.000003   0.000078  -0.002800  -0.015714  -0.012515
    28  N    0.104460  -0.008296   0.021019  -0.595541   0.075876  -0.023326
    29  C    0.329922  -0.018902   0.042465  -1.752627   0.152751  -0.040712
    30  O   -0.049148  -0.002884  -0.005985   0.226392  -0.005368   0.001264
    31  H    0.005321  -0.000291  -0.000436  -0.032198   0.002933  -0.000752
    32  H    0.000623   0.000010   0.000113  -0.005816  -0.001898  -0.000226
    33  Cl   0.014831   0.047098   0.002011  -0.320842  -0.001828   0.001384
    34  H   -0.046325  -0.007441   0.000390   0.039451  -0.000026   0.000004
    35  H   -0.016399  -0.008715   0.005264   0.017817  -0.000047  -0.000037
    36  O   -0.013165  -0.000259  -0.002755  -0.010344   0.000047  -0.000004
    37  H    0.010255  -0.000222   0.000497  -0.008824  -0.000010  -0.000008
    38  H   -0.000401   0.000788  -0.002389   0.020408  -0.017241  -0.002264
    39  H   -0.004908  -0.001632   0.000593   0.028946   0.004088   0.000960
    40  H    0.003096  -0.003551   0.005539  -0.061950  -0.004908   0.005106
              19         20         21         22         23         24
     1  C    0.001315  -0.000359  -0.117748   0.002795   0.056480   0.001477
     2  C   -0.000194  -0.000275   0.020246   0.000482  -0.006006  -0.001395
     3  C   -0.000037   0.000066   0.000238  -0.000014  -0.000010  -0.000062
     4  H   -0.000006   0.000002   0.000079   0.000005   0.000071  -0.000019
     5  H   -0.000002  -0.000001   0.000008  -0.000008   0.000006   0.000001
     6  H    0.000006   0.000000   0.000165   0.000032  -0.000092  -0.000028
     7  C    0.000117  -0.000129  -0.005622   0.000941   0.001531   0.000380
     8  H    0.000046   0.000020  -0.003608   0.000016   0.000302   0.000254
     9  H   -0.000014  -0.000015   0.000404  -0.000167  -0.000048   0.000006
    10  H    0.000007   0.000006   0.000137   0.000082  -0.000151   0.000006
    11  C   -0.003208  -0.000535   0.120379  -0.010835  -0.051072  -0.000209
    12  O    0.000030   0.001460   0.001358   0.005406   0.010816  -0.000196
    13  N    0.000685   0.001349   0.019375   0.001252  -0.007052  -0.005165
    14  H    0.000226   0.000481  -0.000936   0.000829  -0.000560  -0.000421
    15  H   -0.000316   0.000055   0.018318  -0.000474  -0.004343  -0.000764
    16  Cu   0.017697   0.127382  -0.485382   0.011551  -0.027506   0.028531
    17  H    0.017967  -0.086533   0.822698   0.019160  -0.145601  -0.022504
    18  H   -0.051261   0.398730  -0.047155  -0.003735   0.021340  -0.000861
    19  H    0.564775   0.366191   0.077553   0.008523  -0.041231  -0.002877
    20  C    0.366191   6.214813  -0.850699  -0.032600  -0.314661   0.044850
    21  C    0.077553  -0.850699  11.550778   0.286659  -1.102094  -0.136991
    22  H    0.008523  -0.032600   0.286659   0.587497   0.241985  -0.061447
    23  C   -0.041231  -0.314661  -1.102094   0.241985   6.504104   0.359775
    24  H   -0.002877   0.044850  -0.136991  -0.061447   0.359775   0.588997
    25  O   -0.001373   0.024150   0.042115  -0.000708  -0.051361   0.005727
    26  C   -0.055528   1.004960  -8.057081  -0.278340   0.868109   0.273440
    27  H   -0.044486   0.420133  -0.064706   0.005911  -0.011092   0.001591
    28  N    0.000744  -0.167447   1.423462   0.025431  -0.186732  -0.053828
    29  C   -0.000504  -0.523379   2.390200   0.079263   0.030236  -0.184628
    30  O   -0.002164   0.006790   0.004548  -0.002563  -0.010107   0.003341
    31  H    0.000247  -0.010788   0.022879   0.001484   0.013421  -0.006724
    32  H    0.004058  -0.010074  -0.067125  -0.030643   0.465279  -0.019766
    33  Cl  -0.004979   0.002098  -0.001717  -0.006936  -0.003161   0.001551
    34  H   -0.000020  -0.000075   0.000030  -0.000121   0.000001   0.000162
    35  H    0.000279  -0.000183  -0.004491  -0.000608  -0.000550   0.000329
    36  O    0.000000   0.000034   0.001507   0.000414  -0.000602   0.000013
    37  H   -0.000027   0.000029   0.000570  -0.001359   0.000032   0.000411
    38  H    0.002666  -0.012425  -0.287849  -0.004448   0.050763   0.003449
    39  H   -0.000561  -0.016605   0.056968   0.002245   0.025818  -0.002858
    40  H   -0.019778   0.028477   0.150377  -0.008060  -0.063955   0.008701
              25         26         27         28         29         30
     1  C   -0.008930   0.324170  -0.000362  -0.261671  -0.098919   0.049706
     2  C    0.002257  -0.065852   0.000043   0.021977   0.017713  -0.005972
     3  C    0.000088   0.000583   0.000000  -0.000453  -0.005708  -0.001488
     4  H    0.000001  -0.000257   0.000000  -0.000394  -0.000184  -0.000020
     5  H    0.000004  -0.000010   0.000000   0.000039  -0.000216   0.000008
     6  H    0.000006  -0.000604   0.000000   0.000221   0.000387   0.000017
     7  C   -0.000652   0.024465  -0.000011  -0.009233  -0.005822   0.005357
     8  H   -0.000341   0.013051  -0.000013  -0.001426  -0.015852   0.000517
     9  H    0.000019  -0.001600   0.000001   0.000159   0.001299   0.000351
    10  H    0.000008  -0.000704   0.000000  -0.000198   0.001790   0.000456
    11  C    0.008768  -0.309158   0.000328   0.242114   0.040671  -0.040218
    12  O    0.000493  -0.037030   0.000130  -0.026172   0.033553  -0.011306
    13  N   -0.004332  -0.316232  -0.000033   0.104460   0.329922  -0.049148
    14  H   -0.000555   0.010757   0.000003  -0.008296  -0.018902  -0.002884
    15  H    0.000803  -0.073625   0.000078   0.021019   0.042465  -0.005985
    16  Cu  -0.022771   1.875132  -0.002800  -0.595541  -1.752627   0.226392
    17  H   -0.003826  -0.535239  -0.015714   0.075876   0.152751  -0.005368
    18  H    0.000519   0.055084  -0.012515  -0.023326  -0.040712   0.001264
    19  H   -0.001373  -0.055528  -0.044486   0.000744  -0.000504  -0.002164
    20  C    0.024150   1.004960   0.420133  -0.167447  -0.523379   0.006790
    21  C    0.042115  -8.057081  -0.064706   1.423462   2.390200   0.004548
    22  H   -0.000708  -0.278340   0.005911   0.025431   0.079263  -0.002563
    23  C   -0.051361   0.868109  -0.011092  -0.186732   0.030236  -0.010107
    24  H    0.005727   0.273440   0.001591  -0.053828  -0.184628   0.003341
    25  O    7.699558   0.032697   0.000818   0.001072   0.268962  -0.094084
    26  C    0.032697  23.936394   0.022124  -3.093887  -9.029020   0.228581
    27  H    0.000818   0.022124   0.525228   0.002421   0.002300   0.000421
    28  N    0.001072  -3.093887   0.002421   7.389594   1.295307  -0.080545
    29  C    0.268962  -9.029020   0.002300   1.295307  12.171756   0.144543
    30  O   -0.094084   0.228581   0.000421  -0.080545   0.144543   7.886836
    31  H    0.260608  -0.198711  -0.000220   0.008976   0.190288  -0.019405
    32  H    0.001424  -0.078481  -0.005290   0.027655   0.024860  -0.000249
    33  Cl   0.000999   0.204651  -0.000042  -0.015644  -0.289066  -0.006184
    34  H    0.000142   0.002444   0.000000   0.001031  -0.003043  -0.000004
    35  H   -0.000306   0.006062  -0.000018   0.007575   0.012445  -0.000314
    36  O   -0.000018  -0.005514   0.000002  -0.001576   0.006059   0.000597
    37  H    0.000043  -0.000510  -0.000013   0.002412  -0.001702   0.000376
    38  H   -0.009763   0.795803  -0.000008  -0.141176  -0.096171  -0.009401
    39  H    0.001988  -0.156438  -0.002009   0.366104  -0.002023  -0.000365
    40  H    0.003687  -0.164696   0.002597   0.428158  -0.005726   0.005263
              31         32         33         34         35         36
     1  C    0.002822  -0.001454  -0.476142  -0.147767   0.346773   0.038763
     2  C   -0.001171   0.000242  -0.006657   0.598499  -0.010944  -0.044081
     3  C   -0.000219   0.000020   0.014912  -0.063657  -0.106362   0.045106
     4  H   -0.000007   0.000004  -0.002397  -0.011874  -0.022458   0.003034
     5  H   -0.000009   0.000000   0.000031  -0.011691   0.001732   0.001756
     6  H    0.000002   0.000005   0.001485   0.009918   0.004472  -0.015170
     7  C    0.000778  -0.000195  -0.015811  -0.067158   0.010192  -0.026102
     8  H   -0.001241   0.000014   0.002861  -0.008307   0.003376   0.000750
     9  H    0.000073  -0.000041   0.000005   0.008581   0.000881   0.006234
    10  H    0.000073  -0.000009  -0.000859  -0.002487  -0.005378   0.000197
    11  C   -0.002221   0.001965   0.539558  -0.047262  -0.028119   0.271827
    12  O    0.001100   0.000928  -0.051345  -0.000769  -0.005430  -0.102102
    13  N    0.005321   0.000623   0.014831  -0.046325  -0.016399  -0.013165
    14  H   -0.000291   0.000010   0.047098  -0.007441  -0.008715  -0.000259
    15  H   -0.000436   0.000113   0.002011   0.000390   0.005264  -0.002755
    16  Cu  -0.032198  -0.005816  -0.320842   0.039451   0.017817  -0.010344
    17  H    0.002933  -0.001898  -0.001828  -0.000026  -0.000047   0.000047
    18  H   -0.000752  -0.000226   0.001384   0.000004  -0.000037  -0.000004
    19  H    0.000247   0.004058  -0.004979  -0.000020   0.000279   0.000000
    20  C   -0.010788  -0.010074   0.002098  -0.000075  -0.000183   0.000034
    21  C    0.022879  -0.067125  -0.001717   0.000030  -0.004491   0.001507
    22  H    0.001484  -0.030643  -0.006936  -0.000121  -0.000608   0.000414
    23  C    0.013421   0.465279  -0.003161   0.000001  -0.000550  -0.000602
    24  H   -0.006724  -0.019766   0.001551   0.000162   0.000329   0.000013
    25  O    0.260608   0.001424   0.000999   0.000142  -0.000306  -0.000018
    26  C   -0.198711  -0.078481   0.204651   0.002444   0.006062  -0.005514
    27  H   -0.000220  -0.005290  -0.000042   0.000000  -0.000018   0.000002
    28  N    0.008976   0.027655  -0.015644   0.001031   0.007575  -0.001576
    29  C    0.190288   0.024860  -0.289066  -0.003043   0.012445   0.006059
    30  O   -0.019405  -0.000249  -0.006184  -0.000004  -0.000314   0.000597
    31  H    0.387883   0.000445  -0.002008   0.000063   0.000215   0.000033
    32  H    0.000445   0.502447  -0.000084  -0.000011  -0.000082  -0.000012
    33  Cl  -0.002008  -0.000084  18.003094  -0.002630   0.032159  -0.005288
    34  H    0.000063  -0.000011  -0.002630   0.537394   0.005186   0.000832
    35  H    0.000215  -0.000082   0.032159   0.005186   0.508514  -0.020375
    36  O    0.000033  -0.000012  -0.005288   0.000832  -0.020375   7.796418
    37  H   -0.000031   0.000087   0.003331  -0.001091   0.004114   0.242745
    38  H    0.002730  -0.004239  -0.009730  -0.000038   0.001582  -0.000044
    39  H   -0.000441   0.001823   0.026553   0.000173  -0.005702   0.000450
    40  H   -0.000779  -0.000659   0.048205   0.000641   0.001434  -0.000839
              37         38         39         40
     1  C   -0.145671   0.010254   0.016191  -0.065078
     2  C    0.019792  -0.003228   0.001506   0.007111
     3  C   -0.006014  -0.000196   0.000336   0.000761
     4  H    0.000251  -0.000046   0.000213  -0.000051
     5  H   -0.000547  -0.000009   0.000008   0.000056
     6  H   -0.000885   0.000003  -0.000077  -0.000026
     7  C    0.000430   0.000842   0.000339  -0.005791
     8  H    0.001372   0.000433  -0.000378  -0.000485
     9  H   -0.004742  -0.000040   0.000069   0.000501
    10  H    0.000249   0.000002   0.000059  -0.000267
    11  C    0.127974  -0.009908  -0.013216   0.087785
    12  O   -0.010602  -0.000610   0.001607  -0.015367
    13  N    0.010255  -0.000401  -0.004908   0.003096
    14  H   -0.000222   0.000788  -0.001632  -0.003551
    15  H    0.000497  -0.002389   0.000593   0.005539
    16  Cu  -0.008824   0.020408   0.028946  -0.061950
    17  H   -0.000010  -0.017241   0.004088  -0.004908
    18  H   -0.000008  -0.002264   0.000960   0.005106
    19  H   -0.000027   0.002666  -0.000561  -0.019778
    20  C    0.000029  -0.012425  -0.016605   0.028477
    21  C    0.000570  -0.287849   0.056968   0.150377
    22  H   -0.001359  -0.004448   0.002245  -0.008060
    23  C    0.000032   0.050763   0.025818  -0.063955
    24  H    0.000411   0.003449  -0.002858   0.008701
    25  O    0.000043  -0.009763   0.001988   0.003687
    26  C   -0.000510   0.795803  -0.156438  -0.164696
    27  H   -0.000013  -0.000008  -0.002009   0.002597
    28  N    0.002412  -0.141176   0.366104   0.428158
    29  C   -0.001702  -0.096171  -0.002023  -0.005726
    30  O    0.000376  -0.009401  -0.000365   0.005263
    31  H   -0.000031   0.002730  -0.000441  -0.000779
    32  H    0.000087  -0.004239   0.001823  -0.000659
    33  Cl   0.003331  -0.009730   0.026553   0.048205
    34  H   -0.001091  -0.000038   0.000173   0.000641
    35  H    0.004114   0.001582  -0.005702   0.001434
    36  O    0.242745  -0.000044   0.000450  -0.000839
    37  H    0.396519  -0.000025   0.000021   0.001239
    38  H   -0.000025   0.413172  -0.015624  -0.011460
    39  H    0.000021  -0.015624   0.376947  -0.032908
    40  H    0.001239  -0.011460  -0.032908   0.424621
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.282507   0.069588   0.025189  -0.001689   0.001707  -0.000936
     2  C    0.069588  -0.020878  -0.005973  -0.000802  -0.000263   0.000767
     3  C    0.025189  -0.005973  -0.006138   0.000954  -0.000596  -0.000042
     4  H   -0.001689  -0.000802   0.000954   0.000182  -0.000154  -0.000004
     5  H    0.001707  -0.000263  -0.000596  -0.000154   0.000264   0.000066
     6  H   -0.000936   0.000767  -0.000042  -0.000004   0.000066  -0.000086
     7  C   -0.029634   0.011319   0.003979  -0.000490   0.000445  -0.000062
     8  H    0.001522  -0.001527   0.000056   0.000120  -0.000091   0.000001
     9  H    0.001692  -0.001376   0.000164   0.000043  -0.000076   0.000049
    10  H   -0.001141   0.000860  -0.000047  -0.000017   0.000023  -0.000029
    11  C    0.244761  -0.049386  -0.020231   0.002087  -0.001086   0.000120
    12  O   -0.015890   0.002070   0.000510   0.000005   0.000023  -0.000010
    13  N    0.053873  -0.005993  -0.002917   0.000330  -0.000204  -0.000052
    14  H    0.005742  -0.000728  -0.000618   0.000090  -0.000018  -0.000006
    15  H   -0.001768  -0.001618   0.000635   0.000045  -0.000060   0.000029
    16  Cu  -0.056743   0.006333   0.004177  -0.000490   0.000062   0.000083
    17  H   -0.000027  -0.000004   0.000000   0.000000   0.000000   0.000000
    18  H    0.000010   0.000001   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000178   0.000016   0.000001   0.000000   0.000000   0.000000
    20  C    0.000278   0.000041  -0.000005  -0.000001   0.000000   0.000000
    21  C   -0.000017  -0.000500   0.000015   0.000009  -0.000004   0.000004
    22  H   -0.000367   0.000030   0.000005   0.000000   0.000000   0.000000
    23  C   -0.000934   0.000117   0.000022  -0.000001   0.000001   0.000000
    24  H   -0.000613   0.000069   0.000013   0.000001   0.000000   0.000000
    25  O   -0.000766   0.000027   0.000007   0.000001   0.000000   0.000000
    26  C   -0.013789   0.002877   0.000181  -0.000030   0.000019  -0.000010
    27  H   -0.000023   0.000000   0.000000   0.000000   0.000000   0.000000
    28  N    0.018673  -0.001644  -0.000147   0.000005  -0.000008   0.000006
    29  C    0.015542  -0.001061  -0.000370  -0.000029   0.000006  -0.000011
    30  O   -0.014206   0.000913   0.000271   0.000016  -0.000002   0.000003
    31  H   -0.000036   0.000019   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000059  -0.000001   0.000001   0.000000   0.000000   0.000000
    33  Cl  -0.015097  -0.003286   0.000812   0.000430  -0.000055   0.000016
    34  H   -0.000390   0.000295   0.000594  -0.000087   0.000034   0.000006
    35  H   -0.004139   0.002627   0.000518  -0.000591   0.000199   0.000045
    36  O   -0.008257   0.000834   0.000382  -0.000026   0.000017   0.000016
    37  H    0.006099  -0.001286  -0.000401   0.000067  -0.000048   0.000017
    38  H   -0.000507   0.000105   0.000006   0.000000   0.000001   0.000000
    39  H    0.001810  -0.000116  -0.000038  -0.000005   0.000000   0.000000
    40  H    0.000824  -0.000311  -0.000010   0.000011  -0.000004   0.000003
               7          8          9         10         11         12
     1  C   -0.029634   0.001522   0.001692  -0.001141   0.244761  -0.015890
     2  C    0.011319  -0.001527  -0.001376   0.000860  -0.049386   0.002070
     3  C    0.003979   0.000056   0.000164  -0.000047  -0.020231   0.000510
     4  H   -0.000490   0.000120   0.000043  -0.000017   0.002087   0.000005
     5  H    0.000445  -0.000091  -0.000076   0.000023  -0.001086   0.000023
     6  H   -0.000062   0.000001   0.000049  -0.000029   0.000120  -0.000010
     7  C   -0.005890  -0.000086   0.000435  -0.000512   0.023338  -0.001224
     8  H   -0.000086   0.000328   0.000047   0.000066  -0.000934   0.000098
     9  H    0.000435   0.000047  -0.000212   0.000139  -0.000923   0.000114
    10  H   -0.000512   0.000066   0.000139  -0.000125   0.000531  -0.000025
    11  C    0.023338  -0.000934  -0.000923   0.000531  -0.234307   0.018233
    12  O   -0.001224   0.000098   0.000114  -0.000025   0.018233   0.001249
    13  N    0.003197  -0.000434   0.000359  -0.000135  -0.058893  -0.002042
    14  H    0.000466   0.000020   0.000024  -0.000029  -0.005218   0.000160
    15  H    0.000003   0.000368  -0.000137   0.000162   0.001155   0.000604
    16  Cu  -0.004954   0.000656  -0.000127   0.000144   0.057642  -0.004900
    17  H    0.000002   0.000000   0.000000   0.000000   0.000001   0.000012
    18  H    0.000000   0.000000   0.000000   0.000000  -0.000005  -0.000009
    19  H   -0.000006   0.000000   0.000001   0.000000   0.000260  -0.000014
    20  C    0.000004  -0.000006   0.000004  -0.000002  -0.000235  -0.000273
    21  C    0.000114   0.000060  -0.000040   0.000015  -0.001171   0.001203
    22  H   -0.000028   0.000001   0.000005  -0.000001   0.000495   0.000013
    23  C   -0.000082  -0.000005   0.000004  -0.000001   0.001727  -0.000135
    24  H   -0.000053   0.000035   0.000004  -0.000001   0.000644  -0.000022
    25  O   -0.000043   0.000052  -0.000001   0.000002   0.000623   0.000039
    26  C   -0.000923   0.000186   0.000126  -0.000080   0.017842  -0.003345
    27  H    0.000000   0.000001   0.000000   0.000000   0.000027   0.000006
    28  N    0.000575  -0.000167  -0.000060   0.000019  -0.021043   0.000093
    29  C    0.001073  -0.000703  -0.000026   0.000016  -0.016682   0.001101
    30  O   -0.000729   0.000340  -0.000009   0.000025   0.012493   0.001511
    31  H   -0.000016  -0.000014   0.000003   0.000001   0.000032   0.000016
    32  H    0.000000   0.000000  -0.000001   0.000001   0.000064   0.000004
    33  Cl  -0.000420   0.000391  -0.000008   0.000019   0.017336   0.003847
    34  H   -0.000123  -0.000097  -0.000095   0.000053   0.001379  -0.000019
    35  H    0.000334  -0.000329  -0.000189   0.000075   0.002097  -0.000521
    36  O   -0.000782   0.000043   0.000080  -0.000003   0.009112  -0.000740
    37  H    0.000498  -0.000005  -0.000049   0.000022  -0.005904   0.000509
    38  H   -0.000028   0.000005   0.000003  -0.000001   0.000591  -0.000031
    39  H    0.000045  -0.000017   0.000000   0.000000  -0.001943  -0.000058
    40  H    0.000113   0.000032  -0.000023   0.000008  -0.001342   0.000438
              13         14         15         16         17         18
     1  C    0.053873   0.005742  -0.001768  -0.056743  -0.000027   0.000010
     2  C   -0.005993  -0.000728  -0.001618   0.006333  -0.000004   0.000001
     3  C   -0.002917  -0.000618   0.000635   0.004177   0.000000   0.000000
     4  H    0.000330   0.000090   0.000045  -0.000490   0.000000   0.000000
     5  H   -0.000204  -0.000018  -0.000060   0.000062   0.000000   0.000000
     6  H   -0.000052  -0.000006   0.000029   0.000083   0.000000   0.000000
     7  C    0.003197   0.000466   0.000003  -0.004954   0.000002   0.000000
     8  H   -0.000434   0.000020   0.000368   0.000656   0.000000   0.000000
     9  H    0.000359   0.000024  -0.000137  -0.000127   0.000000   0.000000
    10  H   -0.000135  -0.000029   0.000162   0.000144   0.000000   0.000000
    11  C   -0.058893  -0.005218   0.001155   0.057642   0.000001  -0.000005
    12  O   -0.002042   0.000160   0.000604  -0.004900   0.000012  -0.000009
    13  N    0.088221  -0.004998   0.002541   0.018198  -0.000001   0.000016
    14  H   -0.004998  -0.003631   0.000653   0.002839   0.000000  -0.000001
    15  H    0.002541   0.000653  -0.002462  -0.001961   0.000006  -0.000003
    16  Cu   0.018198   0.002839  -0.001961   0.813132  -0.000042  -0.000146
    17  H   -0.000001   0.000000   0.000006  -0.000042   0.001167  -0.000176
    18  H    0.000016  -0.000001  -0.000003  -0.000146  -0.000176   0.000109
    19  H    0.000018   0.000001   0.000007  -0.000597   0.000067   0.000002
    20  C   -0.000045  -0.000041  -0.000026  -0.004772  -0.001532   0.000555
    21  C    0.000116   0.000214  -0.000110   0.013759   0.002191  -0.001139
    22  H    0.000005   0.000002   0.000026  -0.000498   0.000067  -0.000033
    23  C    0.000426   0.000012  -0.000015   0.000681  -0.000396   0.000337
    24  H   -0.000013   0.000014   0.000011  -0.000052   0.000098  -0.000036
    25  O    0.000060   0.000060   0.000025   0.000843   0.000064  -0.000041
    26  C    0.006962   0.000346  -0.000595  -0.026231  -0.003590   0.000752
    27  H   -0.000002   0.000001   0.000000   0.000013   0.000095  -0.000098
    28  N   -0.000253  -0.000615  -0.000360   0.005739   0.000300  -0.000171
    29  C   -0.004462  -0.000985   0.000742   0.018812   0.002137   0.000031
    30  O   -0.002378   0.000710   0.000520  -0.024824   0.000109  -0.000086
    31  H   -0.000115  -0.000007   0.000085  -0.000132   0.000120  -0.000007
    32  H    0.000034   0.000002  -0.000004   0.000068  -0.000052   0.000018
    33  Cl  -0.016413   0.001842   0.000500  -0.052833  -0.000029  -0.000083
    34  H    0.000379   0.000189  -0.000415  -0.001339   0.000000   0.000000
    35  H    0.005214   0.000211  -0.000880   0.001044   0.000000   0.000004
    36  O    0.000582   0.000041   0.000081  -0.001671   0.000001   0.000000
    37  H   -0.000591  -0.000029   0.000016   0.000828   0.000001  -0.000001
    38  H    0.000024   0.000009   0.000031  -0.000970  -0.000013   0.000047
    39  H   -0.000359  -0.000110  -0.000016   0.002622  -0.000031   0.000059
    40  H   -0.000222   0.000070  -0.000121  -0.000819   0.000001  -0.000098
              19         20         21         22         23         24
     1  C   -0.000178   0.000278  -0.000017  -0.000367  -0.000934  -0.000613
     2  C    0.000016   0.000041  -0.000500   0.000030   0.000117   0.000069
     3  C    0.000001  -0.000005   0.000015   0.000005   0.000022   0.000013
     4  H    0.000000  -0.000001   0.000009   0.000000  -0.000001   0.000001
     5  H    0.000000   0.000000  -0.000004   0.000000   0.000001   0.000000
     6  H    0.000000   0.000000   0.000004   0.000000   0.000000   0.000000
     7  C   -0.000006   0.000004   0.000114  -0.000028  -0.000082  -0.000053
     8  H    0.000000  -0.000006   0.000060   0.000001  -0.000005   0.000035
     9  H    0.000001   0.000004  -0.000040   0.000005   0.000004   0.000004
    10  H    0.000000  -0.000002   0.000015  -0.000001  -0.000001  -0.000001
    11  C    0.000260  -0.000235  -0.001171   0.000495   0.001727   0.000644
    12  O   -0.000014  -0.000273   0.001203   0.000013  -0.000135  -0.000022
    13  N    0.000018  -0.000045   0.000116   0.000005   0.000426  -0.000013
    14  H    0.000001  -0.000041   0.000214   0.000002   0.000012   0.000014
    15  H    0.000007  -0.000026  -0.000110   0.000026  -0.000015   0.000011
    16  Cu  -0.000597  -0.004772   0.013759  -0.000498   0.000681  -0.000052
    17  H    0.000067  -0.001532   0.002191   0.000067  -0.000396   0.000098
    18  H    0.000002   0.000555  -0.001139  -0.000033   0.000337  -0.000036
    19  H   -0.000291  -0.000375   0.001508  -0.000038  -0.000431  -0.000031
    20  C   -0.000375  -0.001475  -0.000060  -0.000359   0.005083  -0.000795
    21  C    0.001508  -0.000060  -0.012485   0.001395  -0.004678   0.002190
    22  H   -0.000038  -0.000359   0.001395   0.000090  -0.000751   0.000038
    23  C   -0.000431   0.005083  -0.004678  -0.000751  -0.003306   0.000171
    24  H   -0.000031  -0.000795   0.002190   0.000038   0.000171   0.000127
    25  O    0.000002  -0.000541   0.001640   0.000022  -0.000107   0.000167
    26  C   -0.002079  -0.003341   0.022246  -0.001957   0.009016  -0.003361
    27  H   -0.000022  -0.000929   0.001529   0.000033  -0.000171   0.000065
    28  N    0.000966   0.001582  -0.014442   0.000396   0.000340   0.000465
    29  C    0.001029   0.008744  -0.015749   0.001035  -0.006962   0.000363
    30  O    0.000004  -0.001348   0.004577   0.000118  -0.000346   0.000210
    31  H    0.000005   0.000049   0.000347   0.000015  -0.000258   0.000031
    32  H    0.000008   0.000398  -0.001660  -0.000025   0.000204  -0.000041
    33  Cl   0.000017  -0.000688   0.004321   0.000097  -0.000453   0.000242
    34  H    0.000000   0.000005  -0.000028  -0.000001  -0.000003  -0.000004
    35  H   -0.000001   0.000084  -0.000418   0.000001  -0.000015  -0.000034
    36  O   -0.000003  -0.000013   0.000097  -0.000006  -0.000036  -0.000004
    37  H    0.000009  -0.000017  -0.000019   0.000027   0.000024   0.000028
    38  H   -0.000143  -0.000129   0.001868  -0.000026  -0.000379  -0.000036
    39  H    0.000154   0.000559  -0.002175  -0.000024   0.000379  -0.000035
    40  H    0.000183  -0.001226   0.001323   0.000242   0.000883   0.000097
              25         26         27         28         29         30
     1  C   -0.000766  -0.013789  -0.000023   0.018673   0.015542  -0.014206
     2  C    0.000027   0.002877   0.000000  -0.001644  -0.001061   0.000913
     3  C    0.000007   0.000181   0.000000  -0.000147  -0.000370   0.000271
     4  H    0.000001  -0.000030   0.000000   0.000005  -0.000029   0.000016
     5  H    0.000000   0.000019   0.000000  -0.000008   0.000006  -0.000002
     6  H    0.000000  -0.000010   0.000000   0.000006  -0.000011   0.000003
     7  C   -0.000043  -0.000923   0.000000   0.000575   0.001073  -0.000729
     8  H    0.000052   0.000186   0.000001  -0.000167  -0.000703   0.000340
     9  H   -0.000001   0.000126   0.000000  -0.000060  -0.000026  -0.000009
    10  H    0.000002  -0.000080   0.000000   0.000019   0.000016   0.000025
    11  C    0.000623   0.017842   0.000027  -0.021043  -0.016682   0.012493
    12  O    0.000039  -0.003345   0.000006   0.000093   0.001101   0.001511
    13  N    0.000060   0.006962  -0.000002  -0.000253  -0.004462  -0.002378
    14  H    0.000060   0.000346   0.000001  -0.000615  -0.000985   0.000710
    15  H    0.000025  -0.000595   0.000000  -0.000360   0.000742   0.000520
    16  Cu   0.000843  -0.026231   0.000013   0.005739   0.018812  -0.024824
    17  H    0.000064  -0.003590   0.000095   0.000300   0.002137   0.000109
    18  H   -0.000041   0.000752  -0.000098  -0.000171   0.000031  -0.000086
    19  H    0.000002  -0.002079  -0.000022   0.000966   0.001029   0.000004
    20  C   -0.000541  -0.003341  -0.000929   0.001582   0.008744  -0.001348
    21  C    0.001640   0.022246   0.001529  -0.014442  -0.015749   0.004577
    22  H    0.000022  -0.001957   0.000033   0.000396   0.001035   0.000118
    23  C   -0.000107   0.009016  -0.000171   0.000340  -0.006962  -0.000346
    24  H    0.000167  -0.003361   0.000065   0.000465   0.000363   0.000210
    25  O    0.003150  -0.007209   0.000030  -0.000569   0.000903   0.001045
    26  C   -0.007209  -0.062379  -0.000869   0.034482   0.046758  -0.024163
    27  H    0.000030  -0.000869   0.000103   0.000176   0.000151   0.000031
    28  N   -0.000569   0.034482   0.000176   0.094485  -0.012430  -0.008198
    29  C    0.000903   0.046758   0.000151  -0.012430  -0.032995   0.010262
    30  O    0.001045  -0.024163   0.000031  -0.008198   0.010262   0.065290
    31  H    0.000761   0.000285   0.000007  -0.000050  -0.001599   0.000561
    32  H   -0.000050   0.001444  -0.000092  -0.000134   0.000156  -0.000033
    33  Cl   0.000365  -0.000112   0.000073  -0.023747  -0.010968   0.006060
    34  H   -0.000008   0.000010   0.000000   0.000026   0.000151  -0.000163
    35  H   -0.000061   0.000294  -0.000004   0.000717   0.001137  -0.001061
    36  O    0.000001  -0.000437   0.000000   0.000256   0.000228   0.000005
    37  H    0.000008   0.000225   0.000001  -0.000342  -0.000181   0.000128
    38  H   -0.000127  -0.001669  -0.000012   0.001344   0.000083  -0.000254
    39  H   -0.000100   0.004583  -0.000041  -0.002175  -0.001084  -0.000211
    40  H    0.000167  -0.000283   0.000074  -0.002154  -0.000800   0.000435
              31         32         33         34         35         36
     1  C   -0.000036  -0.000059  -0.015097  -0.000390  -0.004139  -0.008257
     2  C    0.000019  -0.000001  -0.003286   0.000295   0.002627   0.000834
     3  C    0.000000   0.000001   0.000812   0.000594   0.000518   0.000382
     4  H    0.000000   0.000000   0.000430  -0.000087  -0.000591  -0.000026
     5  H    0.000000   0.000000  -0.000055   0.000034   0.000199   0.000017
     6  H    0.000000   0.000000   0.000016   0.000006   0.000045   0.000016
     7  C   -0.000016   0.000000  -0.000420  -0.000123   0.000334  -0.000782
     8  H   -0.000014   0.000000   0.000391  -0.000097  -0.000329   0.000043
     9  H    0.000003  -0.000001  -0.000008  -0.000095  -0.000189   0.000080
    10  H    0.000001   0.000001   0.000019   0.000053   0.000075  -0.000003
    11  C    0.000032   0.000064   0.017336   0.001379   0.002097   0.009112
    12  O    0.000016   0.000004   0.003847  -0.000019  -0.000521  -0.000740
    13  N   -0.000115   0.000034  -0.016413   0.000379   0.005214   0.000582
    14  H   -0.000007   0.000002   0.001842   0.000189   0.000211   0.000041
    15  H    0.000085  -0.000004   0.000500  -0.000415  -0.000880   0.000081
    16  Cu  -0.000132   0.000068  -0.052833  -0.001339   0.001044  -0.001671
    17  H    0.000120  -0.000052  -0.000029   0.000000   0.000000   0.000001
    18  H   -0.000007   0.000018  -0.000083   0.000000   0.000004   0.000000
    19  H    0.000005   0.000008   0.000017   0.000000  -0.000001  -0.000003
    20  C    0.000049   0.000398  -0.000688   0.000005   0.000084  -0.000013
    21  C    0.000347  -0.001660   0.004321  -0.000028  -0.000418   0.000097
    22  H    0.000015  -0.000025   0.000097  -0.000001   0.000001  -0.000006
    23  C   -0.000258   0.000204  -0.000453  -0.000003  -0.000015  -0.000036
    24  H    0.000031  -0.000041   0.000242  -0.000004  -0.000034  -0.000004
    25  O    0.000761  -0.000050   0.000365  -0.000008  -0.000061   0.000001
    26  C    0.000285   0.001444  -0.000112   0.000010   0.000294  -0.000437
    27  H    0.000007  -0.000092   0.000073   0.000000  -0.000004   0.000000
    28  N   -0.000050  -0.000134  -0.023747   0.000026   0.000717   0.000256
    29  C   -0.001599   0.000156  -0.010968   0.000151   0.001137   0.000228
    30  O    0.000561  -0.000033   0.006060  -0.000163  -0.001061   0.000005
    31  H   -0.000251   0.000011  -0.000004  -0.000001   0.000000   0.000003
    32  H    0.000011  -0.000162  -0.000031   0.000000  -0.000004  -0.000001
    33  Cl  -0.000004  -0.000031   0.166766  -0.000376  -0.007649   0.000201
    34  H   -0.000001   0.000000  -0.000376  -0.000126  -0.000140  -0.000010
    35  H    0.000000  -0.000004  -0.007649  -0.000140   0.001492  -0.000275
    36  O    0.000003  -0.000001   0.000201  -0.000010  -0.000275  -0.000330
    37  H    0.000002   0.000002   0.000246   0.000008   0.000001   0.000553
    38  H   -0.000054   0.000026   0.000137  -0.000001   0.000005  -0.000004
    39  H   -0.000007   0.000028  -0.002051   0.000016   0.000224   0.000008
    40  H    0.000011  -0.000060   0.002259  -0.000015  -0.000242   0.000087
              37         38         39         40
     1  C    0.006099  -0.000507   0.001810   0.000824
     2  C   -0.001286   0.000105  -0.000116  -0.000311
     3  C   -0.000401   0.000006  -0.000038  -0.000010
     4  H    0.000067   0.000000  -0.000005   0.000011
     5  H   -0.000048   0.000001   0.000000  -0.000004
     6  H    0.000017   0.000000   0.000000   0.000003
     7  C    0.000498  -0.000028   0.000045   0.000113
     8  H   -0.000005   0.000005  -0.000017   0.000032
     9  H   -0.000049   0.000003   0.000000  -0.000023
    10  H    0.000022  -0.000001   0.000000   0.000008
    11  C   -0.005904   0.000591  -0.001943  -0.001342
    12  O    0.000509  -0.000031  -0.000058   0.000438
    13  N   -0.000591   0.000024  -0.000359  -0.000222
    14  H   -0.000029   0.000009  -0.000110   0.000070
    15  H    0.000016   0.000031  -0.000016  -0.000121
    16  Cu   0.000828  -0.000970   0.002622  -0.000819
    17  H    0.000001  -0.000013  -0.000031   0.000001
    18  H   -0.000001   0.000047   0.000059  -0.000098
    19  H    0.000009  -0.000143   0.000154   0.000183
    20  C   -0.000017  -0.000129   0.000559  -0.001226
    21  C   -0.000019   0.001868  -0.002175   0.001323
    22  H    0.000027  -0.000026  -0.000024   0.000242
    23  C    0.000024  -0.000379   0.000379   0.000883
    24  H    0.000028  -0.000036  -0.000035   0.000097
    25  O    0.000008  -0.000127  -0.000100   0.000167
    26  C    0.000225  -0.001669   0.004583  -0.000283
    27  H    0.000001  -0.000012  -0.000041   0.000074
    28  N   -0.000342   0.001344  -0.002175  -0.002154
    29  C   -0.000181   0.000083  -0.001084  -0.000800
    30  O    0.000128  -0.000254  -0.000211   0.000435
    31  H    0.000002  -0.000054  -0.000007   0.000011
    32  H    0.000002   0.000026   0.000028  -0.000060
    33  Cl   0.000246   0.000137  -0.002051   0.002259
    34  H    0.000008  -0.000001   0.000016  -0.000015
    35  H    0.000001   0.000005   0.000224  -0.000242
    36  O    0.000553  -0.000004   0.000008   0.000087
    37  H   -0.000496   0.000009  -0.000033  -0.000043
    38  H    0.000009  -0.000595   0.000258   0.000147
    39  H   -0.000033   0.000258  -0.002931  -0.000144
    40  H   -0.000043   0.000147  -0.000144  -0.003016
 Mulliken charges and spin densities:
               1          2
     1  C   -0.956742  -0.002403
     2  C    0.413991   0.002156
     3  C   -0.761846   0.000954
     4  H    0.151211  -0.000021
     5  H    0.166328   0.000199
     6  H    0.172571  -0.000018
     7  C   -0.611939  -0.000143
     8  H    0.125787   0.000009
     9  H    0.173741  -0.000057
    10  H    0.191554   0.000030
    11  C    0.458063  -0.006713
    12  O   -0.263995   0.002599
    13  N    0.245909   0.080032
    14  H    0.302978  -0.003318
    15  H    0.327981  -0.002310
    16  Cu  -0.121547   0.763573
    17  H    0.242446   0.000545
    18  H    0.154927  -0.000192
    19  H    0.165434   0.000048
    20  C   -0.615294  -0.000846
    21  C    0.222155   0.006047
    22  H    0.161101   0.000046
    23  C   -0.622080  -0.000038
    24  H    0.177752  -0.000048
    25  O   -0.157937   0.000438
    26  C   -1.219992  -0.007816
    27  H    0.175204   0.000154
    28  N    0.221739   0.071939
    29  C    0.837432   0.003362
    30  O   -0.217590   0.027625
    31  H    0.375279  -0.000188
    32  H    0.194355   0.000059
    33  Cl  -0.723467   0.071676
    34  H    0.216853  -0.000296
    35  H    0.266119  -0.000232
    36  O   -0.168570   0.000032
    37  H    0.369533  -0.000116
    38  H    0.335840  -0.000283
    39  H    0.341737  -0.002958
    40  H    0.252978  -0.003526
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.690623  -0.002635
     2  C    0.630844   0.001860
     3  C   -0.271737   0.001115
     7  C   -0.120857  -0.000161
    11  C    0.458063  -0.006713
    12  O   -0.263995   0.002599
    13  N    0.876867   0.074404
    16  Cu  -0.121547   0.763573
    20  C   -0.119729  -0.000835
    21  C    0.464602   0.006592
    23  C   -0.088873   0.000019
    25  O    0.217342   0.000250
    26  C   -0.884152  -0.008099
    28  N    0.816455   0.065454
    29  C    0.837432   0.003362
    30  O   -0.217590   0.027625
    33  Cl  -0.723467   0.071676
    36  O    0.200963  -0.000084
 APT charges:
               1
     1  C    0.232640
     2  C    0.187744
     3  C    0.048082
     4  H   -0.024633
     5  H   -0.022506
     6  H    0.011592
     7  C    0.023262
     8  H   -0.028276
     9  H   -0.005018
    10  H   -0.007306
    11  C    1.567602
    12  O   -1.183831
    13  N   -0.696203
    14  H    0.254175
    15  H    0.248756
    16  Cu   1.826463
    17  H   -0.028585
    18  H   -0.020304
    19  H   -0.016106
    20  C    0.053642
    21  C    0.180617
    22  H   -0.020416
    23  C    0.021055
    24  H   -0.020259
    25  O   -0.980692
    26  C    0.215879
    27  H   -0.014012
    28  N   -0.697149
    29  C    1.640048
    30  O   -1.241518
    31  H    0.436729
    32  H   -0.000700
    33  Cl  -0.917479
    34  H   -0.058893
    35  H    0.029771
    36  O   -0.957951
    37  H    0.416943
    38  H    0.023665
    39  H    0.264019
    40  H    0.259156
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.262411
     2  C    0.128851
     3  C    0.012535
     7  C   -0.017339
    11  C    1.567602
    12  O   -1.183831
    13  N   -0.193273
    16  Cu   1.826463
    20  C    0.003220
    21  C    0.152031
    23  C   -0.020320
    25  O   -0.543963
    26  C    0.239544
    28  N   -0.173974
    29  C    1.640048
    30  O   -1.241518
    33  Cl  -0.917479
    36  O   -0.541008
 Electronic spatial extent (au):  <R**2>=           6750.0692
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.9778    Y=             -7.8274    Z=              2.2797  Tot=              8.6794
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -71.8268   YY=           -132.5913   ZZ=           -100.4615
   XY=              3.7729   XZ=             -0.5926   YZ=             -4.1793
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             29.7997   YY=            -30.9647   ZZ=              1.1650
   XY=              3.7729   XZ=             -0.5926   YZ=             -4.1793
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             41.0327  YYY=            -88.0441  ZZZ=              5.7508  XYY=             25.7728
  XXY=             -1.5277  XXZ=             16.1968  XZZ=             -5.0673  YZZ=            -18.8880
  YYZ=             18.8040  XYZ=             -9.7018
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5644.1992 YYYY=          -1800.7981 ZZZZ=           -772.9423 XXXY=             25.9735
 XXXZ=            -73.2762 YYYX=            -15.8254 YYYZ=            -82.6455 ZZZX=            117.6488
 ZZZY=             -6.3045 XXYY=          -1226.7500 XXZZ=          -1093.4995 YYZZ=           -374.7622
 XXYZ=             11.2668 YYXZ=             42.0011 ZZXY=            -19.2824
 N-N= 2.164773075105D+03 E-N=-1.120385886568D+04  KE= 2.900719368757D+03
  Exact polarizability: 239.513  -2.171 213.076  -2.547  -3.454 197.032
 Approx polarizability: 202.184  -3.698 187.068  -0.150  -2.367 179.410
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00229      -2.57874      -0.92016      -0.86017
     2  C(13)              0.00222       2.50081       0.89235       0.83418
     3  C(13)              0.00051       0.56788       0.20264       0.18943
     4  H(1)               0.00000       0.01280       0.00457       0.00427
     5  H(1)               0.00005       0.21251       0.07583       0.07089
     6  H(1)               0.00000      -0.01457      -0.00520      -0.00486
     7  C(13)             -0.00009      -0.09818      -0.03503      -0.03275
     8  H(1)              -0.00001      -0.03684      -0.01314      -0.01229
     9  H(1)               0.00000      -0.00808      -0.00288      -0.00269
    10  H(1)               0.00000       0.02074       0.00740       0.00692
    11  C(13)              0.00016       0.18363       0.06552       0.06125
    12  O(17)              0.00172      -1.04396      -0.37251      -0.34823
    13  N(14)              0.07259      23.45477       8.36924       7.82367
    14  H(1)              -0.00150      -6.70139      -2.39122      -2.23534
    15  H(1)              -0.00103      -4.62248      -1.64941      -1.54189
    16  Cu(63)            -0.26410    -313.24986    -111.77534    -104.48891
    17  H(1)               0.00024       1.05767       0.37740       0.35280
    18  H(1)              -0.00001      -0.02405      -0.00858      -0.00802
    19  H(1)               0.00001       0.03443       0.01229       0.01149
    20  C(13)              0.00040       0.44556       0.15899       0.14862
    21  C(13)              0.00091       1.02074       0.36423       0.34048
    22  H(1)               0.00000       0.00486       0.00173       0.00162
    23  C(13)             -0.00008      -0.08752      -0.03123      -0.02919
    24  H(1)               0.00000       0.01042       0.00372       0.00347
    25  O(17)             -0.00041       0.24558       0.08763       0.08192
    26  C(13)             -0.00224      -2.51894      -0.89882      -0.84023
    27  H(1)               0.00000       0.00496       0.00177       0.00165
    28  N(14)              0.06933      22.40139       7.99337       7.47230
    29  C(13)             -0.00250      -2.81200      -1.00339      -0.93798
    30  O(17)              0.05735     -34.76615     -12.40543     -11.59674
    31  H(1)               0.00003       0.11967       0.04270       0.03992
    32  H(1)               0.00002       0.09177       0.03275       0.03061
    33  Cl(35)             0.05234      22.94971       8.18903       7.65520
    34  H(1)               0.00010       0.42657       0.15221       0.14229
    35  H(1)               0.00005       0.21373       0.07626       0.07129
    36  O(17)             -0.00034       0.20854       0.07441       0.06956
    37  H(1)               0.00001       0.05497       0.01962       0.01834
    38  H(1)               0.00000       0.01974       0.00704       0.00659
    39  H(1)              -0.00150      -6.68834      -2.38656      -2.23099
    40  H(1)              -0.00131      -5.85749      -2.09010      -1.95385
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009237     -0.005258     -0.003979
     2   Atom        0.004146     -0.001069     -0.003077
     3   Atom        0.002213     -0.001215     -0.000998
     4   Atom        0.001621     -0.000783     -0.000839
     5   Atom        0.001064     -0.000479     -0.000585
     6   Atom        0.001080     -0.000675     -0.000405
     7   Atom        0.000981      0.000448     -0.001429
     8   Atom        0.000321      0.001585     -0.001905
     9   Atom        0.000506      0.000488     -0.000995
    10   Atom        0.000611      0.000207     -0.000818
    11   Atom        0.002919     -0.004863      0.001944
    12   Atom       -0.004458     -0.008754      0.013212
    13   Atom        0.116413     -0.061428     -0.054985
    14   Atom        0.006846     -0.006638     -0.000208
    15   Atom        0.002091      0.004042     -0.006133
    16   Atom        2.392763      0.409934     -2.802698
    17   Atom        0.001609     -0.000480     -0.001128
    18   Atom        0.002083     -0.001045     -0.001038
    19   Atom        0.001873     -0.001470     -0.000403
    20   Atom        0.002390     -0.001365     -0.001026
    21   Atom        0.002956     -0.000466     -0.002490
    22   Atom       -0.000071     -0.000914      0.000985
    23   Atom        0.000571     -0.000166     -0.000406
    24   Atom       -0.000187      0.001052     -0.000864
    25   Atom        0.011261     -0.001896     -0.009365
    26   Atom        0.007012     -0.000654     -0.006358
    27   Atom        0.001069     -0.000665     -0.000404
    28   Atom        0.127588     -0.080679     -0.046909
    29   Atom        0.009148      0.000071     -0.009219
    30   Atom       -0.053333      0.079214     -0.025881
    31   Atom       -0.000675      0.001852     -0.001177
    32   Atom        0.000311     -0.000136     -0.000175
    33   Atom       -0.220007      0.455743     -0.235736
    34   Atom        0.003000     -0.001698     -0.001302
    35   Atom        0.006811     -0.003610     -0.003200
    36   Atom        0.001445     -0.002003      0.000559
    37   Atom       -0.000235     -0.001039      0.001274
    38   Atom        0.005747     -0.003411     -0.002336
    39   Atom        0.009582      0.002741     -0.012323
    40   Atom        0.002873     -0.013564      0.010690
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003471      0.003990      0.001075
     2   Atom        0.004073      0.000719      0.000601
     3   Atom        0.000439      0.001074      0.000058
     4   Atom       -0.000010      0.000457     -0.000034
     5   Atom        0.000493      0.000125     -0.000002
     6   Atom        0.000556      0.000759      0.000234
     7   Atom        0.001985      0.000130      0.000080
     8   Atom        0.002621     -0.000393     -0.000415
     9   Atom        0.001624      0.000557      0.000612
    10   Atom        0.001157     -0.000090     -0.000086
    11   Atom        0.003340      0.005419      0.003991
    12   Atom        0.006572      0.016594      0.011366
    13   Atom        0.070889     -0.081488     -0.028332
    14   Atom       -0.002965     -0.014935      0.006639
    15   Atom        0.007892     -0.008161     -0.012289
    16   Atom       -0.022876     -1.917916     -1.451420
    17   Atom       -0.001610     -0.000259      0.000006
    18   Atom        0.000070     -0.000418     -0.000012
    19   Atom        0.000143     -0.001994     -0.000206
    20   Atom       -0.000517     -0.001134      0.000092
    21   Atom       -0.003545     -0.002173      0.001350
    22   Atom       -0.001403     -0.002419      0.001916
    23   Atom       -0.001791     -0.001767      0.001419
    24   Atom       -0.002076     -0.001260      0.001655
    25   Atom       -0.009702      0.000859     -0.004257
    26   Atom       -0.006166      0.000854     -0.003069
    27   Atom       -0.000339     -0.000785      0.000123
    28   Atom        0.012645     -0.086475     -0.004461
    29   Atom       -0.005463     -0.001458     -0.008132
    30   Atom       -0.078385      0.047388     -0.088314
    31   Atom       -0.002079      0.000967     -0.002257
    32   Atom       -0.000939     -0.000919      0.000741
    33   Atom       -0.120877      0.009051     -0.047482
    34   Atom        0.001402     -0.001264     -0.000293
    35   Atom       -0.001463      0.002734     -0.000866
    36   Atom        0.000942      0.002308      0.001182
    37   Atom        0.000775      0.001854      0.001136
    38   Atom       -0.001038      0.002805     -0.000534
    39   Atom        0.013076     -0.004834     -0.000414
    40   Atom        0.000508     -0.012312      0.001063
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0061    -0.815    -0.291    -0.272 -0.1794  0.9712 -0.1565
     1 C(13)  Bbb    -0.0051    -0.682    -0.243    -0.227 -0.2895  0.0999  0.9519
              Bcc     0.0112     1.497     0.534     0.499  0.9402  0.2161  0.2633
 
              Baa    -0.0034    -0.460    -0.164    -0.153 -0.3463  0.7445 -0.5708
     2 C(13)  Bbb    -0.0030    -0.408    -0.145    -0.136 -0.3450  0.4647  0.8155
              Bcc     0.0065     0.867     0.309     0.289  0.8724  0.4794  0.0959
 
              Baa    -0.0014    -0.184    -0.066    -0.061 -0.3006  0.5534  0.7768
     3 C(13)  Bbb    -0.0012    -0.163    -0.058    -0.054  0.0700  0.8251 -0.5607
              Bcc     0.0026     0.347     0.124     0.116  0.9512  0.1142  0.2867
 
              Baa    -0.0009    -0.495    -0.177    -0.165 -0.1716  0.2121  0.9621
     4 H(1)   Bbb    -0.0008    -0.414    -0.148    -0.138  0.0437  0.9772 -0.2077
              Bcc     0.0017     0.909     0.324     0.303  0.9842 -0.0064  0.1769
 
              Baa    -0.0006    -0.345    -0.123    -0.115 -0.2674  0.7875  0.5553
     5 H(1)   Bbb    -0.0006    -0.303    -0.108    -0.101  0.1027 -0.5497  0.8290
              Bcc     0.0012     0.649     0.231     0.216  0.9581  0.2787  0.0661
 
              Baa    -0.0008    -0.447    -0.159    -0.149 -0.2394  0.9655 -0.1021
     6 H(1)   Bbb    -0.0007    -0.387    -0.138    -0.129 -0.3881  0.0012  0.9216
              Bcc     0.0016     0.834     0.297     0.278  0.8900  0.2602  0.3744
 
              Baa    -0.0014    -0.193    -0.069    -0.064 -0.1379  0.1034  0.9850
     7 C(13)  Bbb    -0.0013    -0.172    -0.061    -0.057 -0.6442  0.7460 -0.1685
              Bcc     0.0027     0.365     0.130     0.122  0.7523  0.6578  0.0363
 
              Baa    -0.0020    -1.054    -0.376    -0.351  0.2327 -0.0581  0.9708
     8 H(1)   Bbb    -0.0017    -0.924    -0.330    -0.308  0.7523 -0.6218 -0.2175
              Bcc     0.0037     1.978     0.706     0.660  0.6163  0.7810 -0.1010
 
              Baa    -0.0012    -0.650    -0.232    -0.217  0.1288 -0.4413  0.8881
     9 H(1)   Bbb    -0.0011    -0.592    -0.211    -0.197  0.7161 -0.5781 -0.3912
              Bcc     0.0023     1.242     0.443     0.414  0.6860  0.6863  0.2415
 
              Baa    -0.0008    -0.441    -0.157    -0.147 -0.0437  0.1313  0.9904
    10 H(1)   Bbb    -0.0008    -0.408    -0.145    -0.136 -0.6432  0.7548 -0.1284
              Bcc     0.0016     0.848     0.303     0.283  0.7644  0.6427 -0.0515
 
              Baa    -0.0068    -0.913    -0.326    -0.304 -0.1268  0.9297 -0.3457
    11 C(13)  Bbb    -0.0029    -0.389    -0.139    -0.130  0.7192 -0.1539 -0.6776
              Bcc     0.0097     1.302     0.465     0.434  0.6832  0.3345  0.6491
 
              Baa    -0.0145     1.047     0.373     0.349  0.8065  0.1877 -0.5607
    12 O(17)  Bbb    -0.0134     0.971     0.346     0.324 -0.3408  0.9225 -0.1813
              Bcc     0.0279    -2.017    -0.720    -0.673  0.4831  0.3373  0.8080
 
              Baa    -0.0875    -3.376    -1.205    -1.126  0.3693  0.0059  0.9293
    13 N(14)  Bbb    -0.0862    -3.325    -1.186    -1.109 -0.2890  0.9511  0.1088
              Bcc     0.1738     6.701     2.391     2.235  0.8833  0.3087 -0.3529
 
              Baa    -0.0139    -7.424    -2.649    -2.476  0.4632 -0.4869  0.7405
    14 H(1)   Bbb    -0.0063    -3.370    -1.203    -1.124  0.4777  0.8409  0.2541
              Bcc     0.0202    10.794     3.852     3.601  0.7465 -0.2361 -0.6221
 
              Baa    -0.0148    -7.903    -2.820    -2.636  0.1901  0.4790  0.8570
    15 H(1)   Bbb    -0.0046    -2.463    -0.879    -0.821  0.8183 -0.5596  0.1313
              Bcc     0.0194    10.366     3.699     3.458  0.5425  0.6763 -0.4984
 
              Baa    -3.8841  -549.913  -196.223  -183.431  0.2790  0.3088  0.9093
    16 Cu(63) Bbb     0.7822   110.740    39.515    36.939 -0.2671  0.9345 -0.2354
              Bcc     3.1019   439.173   156.708   146.492  0.9224  0.1772 -0.3432
 
              Baa    -0.0014    -0.751    -0.268    -0.250  0.4572  0.7913  0.4061
    17 H(1)   Bbb    -0.0011    -0.582    -0.208    -0.194 -0.1426 -0.3855  0.9116
              Bcc     0.0025     1.333     0.476     0.445  0.8779 -0.4747 -0.0634
 
              Baa    -0.0011    -0.583    -0.208    -0.195  0.1287  0.0696  0.9892
    18 H(1)   Bbb    -0.0010    -0.559    -0.199    -0.186 -0.0312  0.9973 -0.0661
              Bcc     0.0021     1.142     0.407     0.381  0.9912  0.0223 -0.1305
 
              Baa    -0.0016    -0.872    -0.311    -0.291  0.3891  0.5683  0.7250
    19 H(1)   Bbb    -0.0014    -0.751    -0.268    -0.251 -0.3220  0.8213 -0.4710
              Bcc     0.0030     1.624     0.579     0.542  0.8631  0.0502 -0.5025
 
              Baa    -0.0015    -0.197    -0.070    -0.066  0.2511  0.8475  0.4676
    20 C(13)  Bbb    -0.0013    -0.179    -0.064    -0.060  0.1833 -0.5160  0.8368
              Bcc     0.0028     0.375     0.134     0.125  0.9504 -0.1244 -0.2849
 
              Baa    -0.0033    -0.438    -0.156    -0.146  0.2554 -0.1382  0.9569
    21 C(13)  Bbb    -0.0027    -0.361    -0.129    -0.120  0.5266  0.8499 -0.0179
              Bcc     0.0060     0.799     0.285     0.267  0.8108 -0.5085 -0.2899
 
              Baa    -0.0021    -1.137    -0.406    -0.379 -0.3151  0.6795 -0.6625
    22 H(1)   Bbb    -0.0019    -1.031    -0.368    -0.344  0.7661  0.5942  0.2450
              Bcc     0.0041     2.169     0.774     0.723 -0.5602  0.4304  0.7078
 
              Baa    -0.0018    -0.236    -0.084    -0.079  0.4614 -0.2413  0.8538
    23 C(13)  Bbb    -0.0016    -0.218    -0.078    -0.073  0.5857  0.8056 -0.0889
              Bcc     0.0034     0.454     0.162     0.152  0.6664 -0.5411 -0.5130
 
              Baa    -0.0018    -0.983    -0.351    -0.328  0.3928 -0.2277  0.8910
    24 H(1)   Bbb    -0.0017    -0.924    -0.330    -0.308  0.7426  0.6500 -0.1613
              Bcc     0.0036     1.907     0.680     0.636 -0.5424  0.7250  0.4244
 
              Baa    -0.0119     0.864     0.308     0.288  0.1935  0.5356  0.8220
    25 O(17)  Bbb    -0.0048     0.345     0.123     0.115  0.4510  0.6955 -0.5593
              Bcc     0.0167    -1.208    -0.431    -0.403  0.8713 -0.4790  0.1070
 
              Baa    -0.0080    -1.068    -0.381    -0.356  0.1527  0.4897  0.8584
    26 C(13)  Bbb    -0.0028    -0.373    -0.133    -0.125  0.4933  0.7149 -0.4956
              Bcc     0.0107     1.441     0.514     0.481  0.8563 -0.4991  0.1324
 
              Baa    -0.0008    -0.405    -0.144    -0.135  0.4139  0.5492  0.7260
    27 H(1)   Bbb    -0.0007    -0.379    -0.135    -0.127 -0.0937  0.8190 -0.5661
              Bcc     0.0015     0.784     0.280     0.261  0.9055 -0.1663 -0.3904
 
              Baa    -0.0828    -3.195    -1.140    -1.066  0.3646 -0.4343  0.8237
    28 N(14)  Bbb    -0.0811    -3.127    -1.116    -1.043  0.1200  0.8991  0.4210
              Bcc     0.1639     6.322     2.256     2.109  0.9234  0.0547 -0.3799
 
              Baa    -0.0146    -1.964    -0.701    -0.655  0.1716  0.5247  0.8338
    29 C(13)  Bbb     0.0027     0.356     0.127     0.119  0.4689  0.7008 -0.5376
              Bcc     0.0120     1.608     0.574     0.536  0.8664 -0.4832  0.1258
 
              Baa    -0.0916     6.631     2.366     2.212  0.9143  0.2580 -0.3124
    30 O(17)  Bbb    -0.0758     5.483     1.956     1.829  0.1316  0.5402  0.8312
              Bcc     0.1674   -12.114    -4.323    -4.041 -0.3832  0.8010 -0.4599
 
              Baa    -0.0024    -1.281    -0.457    -0.427  0.1607  0.5228  0.8371
    31 H(1)   Bbb    -0.0017    -0.930    -0.332    -0.310  0.8888  0.2922 -0.3532
              Bcc     0.0041     2.211     0.789     0.738 -0.4293  0.8008 -0.4177
 
              Baa    -0.0009    -0.479    -0.171    -0.160  0.0884 -0.6367  0.7660
    32 H(1)   Bbb    -0.0009    -0.465    -0.166    -0.155  0.7377  0.5586  0.3792
              Bcc     0.0018     0.944     0.337     0.315  0.6694 -0.5316 -0.5190
 
              Baa    -0.2413   -12.627    -4.506    -4.212  0.9328  0.1391 -0.3325
    33 Cl(35) Bbb    -0.2387   -12.494    -4.458    -4.168  0.3175  0.1196  0.9407
              Bcc     0.4800    25.121     8.964     8.379 -0.1706  0.9830 -0.0674
 
              Baa    -0.0021    -1.115    -0.398    -0.372 -0.2894  0.9508 -0.1103
    34 H(1)   Bbb    -0.0016    -0.870    -0.310    -0.290  0.2095  0.1753  0.9620
              Bcc     0.0037     1.985     0.708     0.662  0.9340  0.2553 -0.2499
 
              Baa    -0.0043    -2.318    -0.827    -0.773 -0.0891  0.6803  0.7275
    35 H(1)   Bbb    -0.0034    -1.813    -0.647    -0.605  0.2741  0.7190 -0.6387
              Bcc     0.0077     4.132     1.474     1.378  0.9576 -0.1425  0.2505
 
              Baa    -0.0025     0.178     0.064     0.060 -0.0173  0.9357 -0.3525
    36 O(17)  Bbb    -0.0013     0.092     0.033     0.031 -0.6763  0.2487  0.6934
              Bcc     0.0037    -0.270    -0.096    -0.090  0.7364  0.2504  0.6285
 
              Baa    -0.0015    -0.806    -0.288    -0.269 -0.4044  0.9089 -0.1017
    37 H(1)   Bbb    -0.0015    -0.789    -0.282    -0.263  0.7463  0.2637 -0.6112
              Bcc     0.0030     1.596     0.569     0.532  0.5287  0.3231  0.7849
 
              Baa    -0.0036    -1.939    -0.692    -0.647 -0.0314  0.8986  0.4376
    38 H(1)   Bbb    -0.0031    -1.665    -0.594    -0.555 -0.3179 -0.4240  0.8480
              Bcc     0.0068     3.604     1.286     1.202  0.9476 -0.1125  0.2990
 
              Baa    -0.0139    -7.404    -2.642    -2.470  0.3156 -0.2253  0.9218
    39 H(1)   Bbb    -0.0063    -3.370    -1.203    -1.124 -0.5218  0.7701  0.3669
              Bcc     0.0202    10.774     3.845     3.594  0.7925  0.5968 -0.1254
 
              Baa    -0.0137    -7.318    -2.611    -2.441 -0.0997  0.9906 -0.0935
    40 H(1)   Bbb    -0.0060    -3.198    -1.141    -1.067  0.8013  0.1356  0.5827
              Bcc     0.0197    10.516     3.752     3.508 -0.5899  0.0168  0.8073
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Jul 26 13:40:10 2021, MaxMem=  4294967296 cpu:        18.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.17154204D+00-3.07952534D+00 8.96891890D-01
 Polarizability= 2.39513156D+02-2.17094978D+00 2.13075668D+02
                -2.54724322D+00-3.45371953D+00 1.97031864D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0062   -0.0039   -0.0009    5.2770   10.5155   12.6895
 Low frequencies ---   26.0251   32.9688   33.5003
 Diagonal vibrational polarizability:
      276.4560055     136.4524645     435.7745027
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     25.2600                32.2163                33.1608
 Red. masses --      5.2273                 4.4985                 4.4008
 Frc consts  --      0.0020                 0.0028                 0.0029
 IR Inten    --      4.1704                 3.2207                 0.0246
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.02   0.05     0.02  -0.01  -0.04    -0.02   0.00   0.02
     2   6    -0.05   0.06   0.04    -0.05   0.06  -0.07     0.05  -0.10   0.00
     3   6    -0.06   0.18   0.11    -0.01   0.16  -0.10     0.00  -0.14   0.05
     4   1     0.00   0.19   0.18     0.06   0.18  -0.08    -0.06  -0.15   0.11
     5   1    -0.07   0.20   0.10    -0.05   0.20  -0.13     0.05  -0.21   0.05
     6   1    -0.11   0.24   0.08     0.00   0.18  -0.10    -0.01  -0.08   0.03
     7   6    -0.13   0.04  -0.05    -0.15   0.04  -0.07     0.14  -0.08  -0.10
     8   1    -0.13  -0.04  -0.10    -0.17  -0.02  -0.07     0.16  -0.06  -0.12
     9   1    -0.20   0.09  -0.08    -0.16   0.03  -0.07     0.16   0.00  -0.13
    10   1    -0.15   0.07  -0.05    -0.19   0.09  -0.08     0.18  -0.16  -0.14
    11   6    -0.07   0.04   0.01     0.04  -0.05  -0.01    -0.05   0.12  -0.03
    12   8    -0.08  -0.04  -0.02     0.04  -0.05   0.01    -0.05   0.08  -0.04
    13   7     0.03  -0.08   0.02     0.00  -0.07  -0.01     0.01  -0.02   0.00
    14   1     0.07  -0.12   0.07    -0.01  -0.09   0.01     0.02  -0.04   0.03
    15   1     0.02  -0.12  -0.04    -0.01  -0.09  -0.05     0.03  -0.03  -0.03
    16  29     0.01  -0.08  -0.03     0.00  -0.03   0.02     0.00  -0.01  -0.02
    17   1     0.12   0.11   0.09     0.04   0.08  -0.05     0.02   0.01   0.06
    18   1     0.02   0.15   0.11    -0.07   0.09  -0.27    -0.04   0.00  -0.15
    19   1     0.06   0.08   0.06    -0.16  -0.07  -0.23    -0.08  -0.14  -0.14
    20   6     0.08   0.12   0.09    -0.10   0.00  -0.20    -0.05  -0.08  -0.09
    21   6     0.11   0.07   0.07    -0.02   0.01  -0.06    -0.01  -0.05   0.02
    22   1     0.19   0.00   0.02    -0.16  -0.17   0.05    -0.07  -0.22   0.08
    23   6     0.19   0.03   0.05    -0.07  -0.09   0.05    -0.02  -0.15   0.10
    24   1     0.20   0.01   0.03     0.01  -0.10   0.14     0.02  -0.14   0.18
    25   8     0.09   0.03   0.03     0.13   0.12   0.10     0.03   0.10   0.13
    26   6     0.04   0.03   0.02     0.02   0.05  -0.04     0.00   0.01   0.00
    27   1     0.12   0.15   0.13    -0.12  -0.02  -0.20    -0.05  -0.11  -0.06
    28   7     0.01  -0.02  -0.02    -0.02   0.01  -0.03    -0.01  -0.02  -0.04
    29   6     0.06   0.00   0.00     0.07   0.06   0.05     0.01   0.04   0.06
    30   8     0.05  -0.05  -0.03     0.07   0.02   0.06     0.01   0.02   0.03
    31   1     0.10   0.01   0.02     0.16   0.13   0.14     0.04   0.11   0.16
    32   1     0.23   0.05   0.09    -0.09  -0.09   0.02    -0.03  -0.17   0.11
    33  17    -0.06  -0.10  -0.11    -0.03  -0.02   0.12     0.01   0.00   0.02
    34   1     0.01   0.02   0.07    -0.05   0.07  -0.07     0.06  -0.18   0.02
    35   1     0.04   0.05   0.10     0.09   0.01  -0.05    -0.09  -0.01   0.10
    36   8    -0.12   0.14   0.02     0.06  -0.08  -0.02    -0.07   0.25  -0.04
    37   1    -0.15   0.14  -0.01     0.08  -0.10  -0.01    -0.09   0.31  -0.07
    38   1    -0.02   0.07   0.04     0.06   0.09  -0.09     0.01   0.05  -0.04
    39   1    -0.04   0.00  -0.05    -0.05   0.02  -0.06    -0.01  -0.01  -0.08
    40   1     0.02  -0.06  -0.02    -0.05  -0.01  -0.03    -0.01  -0.06  -0.04
                      4                      5                      6
                      A                      A                      A
 Frequencies --     35.7719                69.7450                85.4944
 Red. masses --      6.6562                 3.5228                 3.7688
 Frc consts  --      0.0050                 0.0101                 0.0162
 IR Inten    --     14.4315                 1.3756                 6.3367
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.00   0.03     0.00   0.03   0.01     0.04  -0.05   0.02
     2   6     0.03  -0.01  -0.03    -0.01   0.02  -0.02     0.05  -0.05   0.02
     3   6     0.05   0.03  -0.04     0.03  -0.03  -0.09     0.00   0.11   0.16
     4   1     0.05   0.03   0.00     0.01  -0.04  -0.15     0.01   0.10   0.38
     5   1     0.04   0.02  -0.08     0.01  -0.03  -0.10     0.02   0.03   0.10
     6   1     0.07   0.08  -0.06     0.07  -0.08  -0.07    -0.07   0.30   0.09
     7   6     0.03  -0.01  -0.10     0.03   0.03   0.04    -0.01  -0.06  -0.18
     8   1     0.01  -0.04  -0.08     0.00   0.06   0.09     0.04  -0.15  -0.30
     9   1     0.05   0.04  -0.11     0.10   0.01   0.05    -0.14   0.03  -0.23
    10   1     0.01  -0.03  -0.14     0.02   0.02   0.00     0.01  -0.08  -0.14
    11   6     0.07   0.04   0.03     0.03   0.01   0.03     0.03  -0.02   0.00
    12   8     0.07  -0.03   0.06     0.03  -0.07   0.09     0.03   0.09  -0.04
    13   7     0.02  -0.04   0.05    -0.04   0.05   0.04     0.05  -0.05   0.00
    14   1     0.00  -0.08   0.08    -0.05   0.08   0.01     0.02  -0.12   0.05
    15   1     0.02  -0.06   0.01    -0.06   0.06   0.07     0.12  -0.08  -0.06
    16  29     0.03   0.00   0.10    -0.02   0.01   0.06     0.02   0.07   0.00
    17   1    -0.09  -0.10  -0.16     0.14   0.17   0.06     0.05   0.04   0.08
    18   1     0.04  -0.15  -0.08    -0.21   0.29  -0.12    -0.07   0.07  -0.06
    19   1    -0.05   0.03   0.01    -0.20  -0.03  -0.17    -0.05  -0.10  -0.10
    20   6    -0.06  -0.06  -0.08    -0.10   0.12  -0.08    -0.03  -0.02  -0.03
    21   6    -0.09  -0.03  -0.08     0.04   0.04   0.01     0.02  -0.02   0.04
    22   1    -0.24   0.17   0.01     0.03  -0.27   0.05    -0.02  -0.19   0.09
    23   6    -0.22   0.09  -0.08     0.15  -0.14   0.07     0.04  -0.12   0.10
    24   1    -0.24   0.10  -0.08     0.28  -0.22   0.14     0.11  -0.15   0.15
    25   8     0.02  -0.05  -0.02    -0.02  -0.09  -0.14    -0.09  -0.06  -0.08
    26   6     0.03  -0.02   0.04    -0.03  -0.01  -0.04     0.00  -0.01   0.02
    27   1    -0.14  -0.07  -0.17    -0.01   0.17   0.00     0.01  -0.03   0.03
    28   7     0.04   0.06   0.15    -0.06  -0.06  -0.07     0.04   0.02   0.01
    29   6     0.03  -0.01   0.05    -0.02  -0.04  -0.04    -0.04  -0.01  -0.03
    30   8     0.04   0.03   0.10     0.00   0.00   0.04    -0.04   0.04  -0.03
    31   1     0.02  -0.05  -0.01    -0.01  -0.09  -0.13    -0.12  -0.06  -0.11
    32   1    -0.30   0.09  -0.17     0.21  -0.06   0.09     0.06  -0.09   0.10
    33  17    -0.13  -0.07  -0.22     0.00   0.00  -0.04    -0.08   0.03  -0.01
    34   1     0.02  -0.06  -0.02    -0.06   0.05  -0.04     0.15  -0.16   0.07
    35   1     0.06   0.01   0.06    -0.01   0.03  -0.01     0.04  -0.04   0.03
    36   8     0.08   0.15  -0.01     0.06   0.09  -0.01     0.02  -0.13   0.04
    37   1     0.09   0.16  -0.01     0.08   0.06   0.01     0.01  -0.11   0.03
    38   1     0.12  -0.09   0.02    -0.09   0.03  -0.02    -0.01  -0.03   0.04
    39   1     0.05   0.04   0.26    -0.03  -0.05  -0.19     0.08   0.01   0.00
    40   1     0.04   0.19   0.14    -0.14  -0.16  -0.05     0.03   0.02   0.01
                      7                      8                      9
                      A                      A                      A
 Frequencies --     91.8555                97.2055               116.6306
 Red. masses --      3.7229                 5.5739                 9.7635
 Frc consts  --      0.0185                 0.0310                 0.0782
 IR Inten    --      3.6487                12.1312                 7.5474
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.02     0.04   0.04   0.00    -0.05  -0.01   0.03
     2   6     0.00   0.01   0.01     0.02   0.08   0.02    -0.07  -0.02  -0.04
     3   6    -0.01  -0.02   0.01     0.07  -0.04  -0.11    -0.03  -0.05  -0.13
     4   1    -0.01  -0.02  -0.04     0.11  -0.03  -0.36     0.00  -0.05  -0.24
     5   1    -0.01   0.00   0.04     0.03   0.09  -0.02    -0.06   0.01  -0.12
     6   1    -0.02  -0.06   0.02     0.10  -0.28  -0.03     0.01  -0.15  -0.10
     7   6     0.00   0.02   0.05     0.03   0.09   0.24    -0.08  -0.02   0.03
     8   1     0.01   0.04   0.06    -0.02   0.16   0.35    -0.13  -0.02   0.11
     9   1     0.00  -0.01   0.07     0.14  -0.04   0.30     0.02  -0.04   0.05
    10   1     0.01   0.03   0.08     0.00   0.13   0.23    -0.12  -0.01  -0.03
    11   6    -0.02   0.02  -0.03     0.02   0.06  -0.02    -0.04   0.14  -0.01
    12   8    -0.03   0.09  -0.06     0.02   0.12  -0.06    -0.05   0.56  -0.13
    13   7     0.00   0.01  -0.03     0.06  -0.01  -0.01    -0.05  -0.07   0.04
    14   1     0.02   0.03  -0.04     0.09   0.00  -0.01    -0.05  -0.10   0.07
    15   1    -0.02   0.02  -0.01     0.03  -0.01  -0.01    -0.07  -0.09   0.01
    16  29     0.01  -0.03  -0.02     0.04   0.00  -0.04    -0.01  -0.03   0.09
    17   1     0.10   0.12  -0.02     0.03  -0.03   0.04     0.01  -0.03  -0.02
    18   1    -0.18   0.24  -0.15     0.04  -0.04  -0.04     0.05  -0.05   0.02
    19   1    -0.27   0.04  -0.10     0.05  -0.10  -0.05     0.08  -0.01   0.01
    20   6    -0.16   0.14  -0.09     0.04  -0.07  -0.02     0.06  -0.02   0.00
    21   6    -0.02   0.06   0.03     0.03  -0.04   0.02     0.03  -0.02  -0.03
    22   1    -0.27  -0.09   0.22    -0.01  -0.11   0.06     0.15   0.00  -0.12
    23   6    -0.07  -0.01   0.11     0.02  -0.08   0.06     0.07  -0.01  -0.07
    24   1     0.11  -0.12   0.20     0.05  -0.09   0.09     0.01   0.02  -0.10
    25   8     0.01  -0.03   0.02    -0.02  -0.02  -0.01     0.08  -0.02  -0.04
    26   6     0.02   0.01   0.10     0.04  -0.01   0.01     0.01  -0.02  -0.06
    27   1    -0.15   0.18  -0.11     0.04  -0.11   0.01     0.06  -0.02   0.00
    28   7     0.05   0.08   0.18     0.07   0.03   0.02    -0.05  -0.08  -0.07
    29   6     0.00  -0.04   0.01     0.00  -0.02  -0.04     0.06   0.01   0.04
    30   8    -0.02  -0.11  -0.11    -0.01  -0.04  -0.11     0.08   0.07   0.20
    31   1    -0.01  -0.09  -0.06    -0.04  -0.04  -0.05     0.12   0.02   0.05
    32   1    -0.09   0.11  -0.01     0.02  -0.08   0.05     0.10  -0.05  -0.01
    33  17     0.10  -0.01  -0.05    -0.25  -0.05   0.07     0.05  -0.03  -0.09
    34   1     0.00   0.04   0.00    -0.05   0.22  -0.03    -0.15   0.00  -0.06
    35   1    -0.01   0.01  -0.02     0.07   0.05   0.02    -0.06   0.00   0.10
    36   8    -0.03  -0.06   0.00     0.00   0.03   0.00    -0.03  -0.20   0.07
    37   1    -0.05  -0.04  -0.01    -0.01   0.07  -0.02    -0.02  -0.04   0.03
    38   1     0.05  -0.07   0.13     0.04  -0.05   0.03     0.00   0.04  -0.09
    39   1     0.00   0.06   0.36     0.09   0.01   0.07    -0.04  -0.07  -0.19
    40   1     0.15   0.24   0.15     0.10   0.08   0.02    -0.14  -0.18  -0.06
                     10                     11                     12
                      A                      A                      A
 Frequencies --    131.4805               144.4474               161.7730
 Red. masses --      7.4888                 4.1853                 4.1959
 Frc consts  --      0.0763                 0.0515                 0.0647
 IR Inten    --      2.1035                 4.6107                 7.1308
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.06   0.05     0.01   0.11  -0.07     0.12  -0.07   0.03
     2   6     0.05   0.01   0.00     0.07   0.07   0.00     0.08   0.00   0.04
     3   6     0.05   0.05   0.00    -0.01   0.04   0.13     0.11   0.07   0.02
     4   1     0.01   0.04   0.13    -0.11   0.01   0.28     0.23   0.09  -0.08
     5   1     0.07  -0.04  -0.08     0.07  -0.11   0.11     0.05   0.20   0.06
     6   1     0.09   0.19  -0.03    -0.05   0.18   0.08     0.08  -0.03   0.04
     7   6     0.09   0.03  -0.09     0.17   0.09  -0.06    -0.02  -0.02   0.10
     8   1     0.10   0.02  -0.10     0.27   0.16  -0.18    -0.06  -0.07   0.14
     9   1     0.10   0.09  -0.11     0.06   0.12  -0.08    -0.01  -0.07   0.12
    10   1     0.11  -0.03  -0.13     0.28   0.03   0.05    -0.08   0.05   0.10
    11   6     0.09   0.05   0.08     0.02   0.03  -0.04     0.08   0.00  -0.01
    12   8     0.09   0.12   0.10     0.02   0.03  -0.03     0.08   0.04  -0.06
    13   7    -0.02   0.09   0.10    -0.02   0.18  -0.05     0.13  -0.16   0.01
    14   1    -0.02   0.15   0.04     0.04   0.34  -0.18     0.11  -0.27   0.12
    15   1    -0.07   0.12   0.16    -0.16   0.25   0.11     0.23  -0.22  -0.11
    16  29    -0.03  -0.01   0.04    -0.01  -0.07  -0.05     0.00  -0.01  -0.06
    17   1    -0.05  -0.02  -0.03     0.01   0.00  -0.04    -0.04   0.02  -0.03
    18   1    -0.06   0.00   0.06    -0.07   0.05   0.03    -0.20   0.12   0.10
    19   1    -0.02   0.03   0.04    -0.09   0.07   0.05    -0.19   0.10   0.09
    20   6    -0.03   0.02   0.03    -0.06   0.06   0.02    -0.14   0.12   0.06
    21   6    -0.03  -0.01  -0.03    -0.02   0.01  -0.01    -0.07   0.02   0.00
    22   1     0.07   0.03  -0.12    -0.02   0.04  -0.01    -0.03   0.06  -0.04
    23   6     0.02   0.01  -0.09    -0.01   0.03  -0.03    -0.03   0.05  -0.05
    24   1    -0.02   0.01  -0.14     0.00   0.01  -0.05    -0.03   0.02  -0.10
    25   8     0.04   0.15   0.23     0.03  -0.06  -0.01    -0.09  -0.01   0.06
    26   6    -0.08  -0.04  -0.06    -0.02  -0.04   0.01    -0.10  -0.04   0.00
    27   1     0.00   0.05   0.03    -0.05   0.11  -0.01    -0.09   0.21   0.05
    28   7    -0.10  -0.08  -0.09    -0.04  -0.06   0.00    -0.08  -0.06  -0.07
    29   6    -0.05  -0.06  -0.07     0.01  -0.03   0.07    -0.09  -0.01   0.05
    30   8    -0.10  -0.26  -0.32     0.03   0.01   0.19    -0.07   0.03   0.11
    31   1     0.06   0.11   0.20     0.07  -0.04   0.04    -0.09   0.03   0.12
    32   1     0.05   0.01  -0.05    -0.01   0.06  -0.05    -0.01   0.09  -0.06
    33  17    -0.03  -0.01  -0.05    -0.07  -0.04   0.04     0.03   0.01   0.00
    34   1     0.03  -0.05   0.01     0.14   0.04   0.03     0.08   0.04   0.03
    35   1     0.02   0.04   0.02    -0.02   0.09  -0.13     0.16  -0.04   0.09
    36   8     0.14  -0.06   0.08     0.03  -0.07  -0.02     0.05   0.07  -0.01
    37   1     0.17  -0.07   0.10     0.04  -0.14   0.00     0.03   0.14  -0.04
    38   1    -0.10   0.00  -0.06    -0.02  -0.01   0.00    -0.12   0.00  -0.01
    39   1    -0.05  -0.07  -0.22    -0.07  -0.05   0.02    -0.07  -0.06  -0.13
    40   1    -0.19  -0.20  -0.07    -0.01  -0.05   0.00    -0.08  -0.13  -0.06
                     13                     14                     15
                      A                      A                      A
 Frequencies --    172.4218               194.9854               204.5011
 Red. masses --      6.5738                 3.3676                 4.1114
 Frc consts  --      0.1151                 0.0754                 0.1013
 IR Inten    --     13.0775                 3.1030                 7.5691
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.00  -0.15     0.04  -0.01  -0.05    -0.03  -0.07  -0.05
     2   6     0.04   0.04  -0.01     0.05   0.03   0.01    -0.04  -0.04   0.04
     3   6    -0.04  -0.02   0.10     0.02   0.03   0.08    -0.08  -0.03   0.12
     4   1    -0.03  -0.01   0.02     0.02   0.03   0.10    -0.18  -0.05   0.31
     5   1     0.00   0.04   0.25     0.04   0.02   0.10    -0.02  -0.19   0.03
     6   1    -0.17  -0.12   0.12    -0.03   0.04   0.07    -0.06   0.17   0.05
     7   6     0.03   0.04   0.07     0.03   0.02   0.06    -0.15  -0.07   0.12
     8   1     0.13   0.08  -0.07     0.10   0.05  -0.03    -0.03  -0.07  -0.05
     9   1    -0.14  -0.05   0.07    -0.09  -0.04   0.06    -0.40  -0.19   0.12
    10   1     0.11   0.08   0.26     0.08   0.05   0.20    -0.10   0.05   0.37
    11   6    -0.03  -0.05  -0.17     0.05   0.00  -0.06     0.05   0.00  -0.04
    12   8    -0.05  -0.09  -0.21     0.04   0.02  -0.06     0.06   0.07   0.05
    13   7     0.03  -0.02  -0.15     0.02  -0.03  -0.02    -0.05   0.00  -0.04
    14   1    -0.03  -0.08  -0.11     0.00  -0.05  -0.02    -0.08   0.01  -0.07
    15   1     0.02  -0.04  -0.19    -0.01  -0.04  -0.04    -0.02   0.02  -0.01
    16  29     0.06   0.07   0.17    -0.04  -0.04   0.04    -0.05   0.02  -0.03
    17   1     0.03  -0.02  -0.07    -0.10   0.06   0.14     0.03  -0.03  -0.03
    18   1    -0.10   0.07   0.02     0.16  -0.13  -0.01     0.02  -0.03   0.00
    19   1    -0.09   0.04   0.01     0.11  -0.02   0.04     0.02  -0.01   0.01
    20   6    -0.05   0.06   0.00     0.05  -0.08   0.02     0.02  -0.02   0.00
    21   6     0.00  -0.02  -0.05    -0.04   0.05   0.08     0.02  -0.03  -0.02
    22   1     0.05   0.01  -0.09     0.09   0.03  -0.01    -0.02  -0.03   0.01
    23   6     0.06   0.00  -0.10    -0.11   0.01   0.15     0.04  -0.02  -0.03
    24   1     0.08  -0.05  -0.15    -0.31   0.22   0.21     0.09  -0.08  -0.04
    25   8    -0.01   0.03   0.13     0.05   0.04  -0.15     0.11  -0.04   0.02
    26   6    -0.01  -0.07  -0.03    -0.05   0.13   0.01     0.03  -0.05   0.01
    27   1    -0.01   0.13   0.00    -0.04  -0.18   0.00     0.02  -0.01  -0.01
    28   7    -0.02  -0.07  -0.02    -0.10   0.03  -0.06     0.00  -0.03   0.06
    29   6    -0.01  -0.04   0.01    -0.01   0.05  -0.04     0.05  -0.07   0.02
    30   8    -0.02  -0.04  -0.03    -0.02  -0.04  -0.05     0.06  -0.09   0.03
    31   1    -0.02   0.06   0.17     0.09  -0.05  -0.21     0.15  -0.06   0.03
    32   1     0.10   0.06  -0.11    -0.16  -0.26   0.31     0.05   0.04  -0.07
    33  17    -0.02   0.00   0.00     0.04  -0.03  -0.01    -0.03   0.10  -0.02
    34   1     0.13   0.11  -0.01     0.10   0.06   0.01     0.04   0.02   0.04
    35   1     0.04   0.00  -0.16     0.06   0.00  -0.05    -0.07  -0.09  -0.08
    36   8    -0.12  -0.02  -0.13     0.04   0.01  -0.06     0.15   0.09  -0.14
    37   1    -0.18  -0.05  -0.16     0.04   0.04  -0.07     0.24   0.18  -0.11
    38   1    -0.01  -0.06  -0.04    -0.11   0.19   0.01     0.05  -0.06   0.00
    39   1     0.08  -0.08  -0.18    -0.14   0.07  -0.15     0.01  -0.04   0.09
    40   1    -0.18  -0.20   0.00    -0.14  -0.07  -0.04     0.02   0.01   0.05
                     16                     17                     18
                      A                      A                      A
 Frequencies --    213.7997               234.8640               241.2950
 Red. masses --      4.3625                 1.2758                 1.2413
 Frc consts  --      0.1175                 0.0415                 0.0426
 IR Inten    --      4.9295                 4.1625                 1.0298
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.02  -0.02     0.02   0.00   0.00     0.00   0.01   0.02
     2   6    -0.03  -0.01   0.02     0.02   0.01   0.00     0.00   0.02   0.00
     3   6    -0.06  -0.02   0.06     0.01   0.02   0.02     0.04   0.01  -0.07
     4   1    -0.21  -0.06   0.30     0.08   0.03  -0.08    -0.22  -0.06   0.32
     5   1     0.01  -0.24  -0.07    -0.01   0.12   0.10     0.11  -0.38  -0.41
     6   1     0.01   0.22  -0.01    -0.04  -0.09   0.04     0.26   0.45  -0.18
     7   6    -0.06  -0.01   0.07     0.03   0.02  -0.01     0.04   0.03   0.03
     8   1     0.05   0.02  -0.08     0.02   0.02   0.01     0.15   0.09  -0.11
     9   1    -0.26  -0.10   0.07     0.06   0.03  -0.01    -0.13  -0.04   0.03
    10   1     0.01   0.04   0.28     0.03   0.00  -0.03     0.13   0.03   0.22
    11   6     0.04   0.02  -0.01     0.01   0.00  -0.01    -0.03   0.00   0.00
    12   8     0.04   0.06   0.04     0.01  -0.01  -0.02    -0.03  -0.02  -0.01
    13   7    -0.06   0.03   0.00     0.01  -0.02   0.00     0.02  -0.05   0.00
    14   1    -0.05   0.10  -0.06     0.00  -0.04   0.02     0.02  -0.11   0.06
    15   1    -0.12   0.06   0.08     0.01  -0.03  -0.02     0.05  -0.08  -0.07
    16  29     0.03  -0.04   0.02    -0.04  -0.01   0.01     0.00   0.01   0.00
    17   1     0.01   0.02  -0.02    -0.05  -0.02   0.01    -0.01  -0.01   0.00
    18   1    -0.10   0.13  -0.04    -0.24   0.20   0.04    -0.04   0.03   0.02
    19   1     0.04  -0.10  -0.18     0.16  -0.26  -0.32     0.02  -0.04  -0.04
    20   6     0.02   0.01  -0.04     0.05  -0.05   0.02     0.00  -0.01   0.01
    21   6     0.01   0.01  -0.04    -0.02  -0.01  -0.01    -0.01   0.00   0.00
    22   1    -0.03  -0.03   0.00    -0.27  -0.05   0.17    -0.07   0.00   0.05
    23   6     0.05   0.00  -0.05     0.00   0.00  -0.03    -0.01   0.00   0.00
    24   1     0.14  -0.09  -0.07     0.26  -0.23  -0.03     0.04  -0.04   0.01
    25   8    -0.19   0.07   0.03     0.03   0.02  -0.02     0.01   0.00   0.00
    26   6     0.01   0.03  -0.05    -0.02   0.01  -0.02    -0.01   0.00   0.00
    27   1     0.12  -0.02   0.10     0.29  -0.13   0.37     0.04  -0.01   0.07
    28   7     0.06   0.08  -0.02    -0.02   0.03   0.02    -0.01  -0.01   0.00
    29   6    -0.07   0.09  -0.04     0.00   0.01  -0.01     0.00   0.00   0.00
    30   8    -0.07   0.16  -0.05     0.00  -0.01   0.01     0.00  -0.01   0.01
    31   1    -0.26   0.15   0.04     0.05   0.01   0.00     0.02  -0.01   0.00
    32   1     0.09   0.10  -0.10     0.02   0.28  -0.23    -0.02   0.06  -0.04
    33  17     0.04  -0.16   0.02     0.01   0.01   0.00     0.00   0.01   0.00
    34   1     0.01   0.03   0.02     0.03   0.01   0.00    -0.05   0.02  -0.02
    35   1    -0.05  -0.03  -0.05     0.03   0.01   0.00     0.02   0.03   0.05
    36   8     0.11   0.03  -0.07     0.00   0.00   0.00    -0.04  -0.01   0.02
    37   1     0.17   0.08  -0.04    -0.02  -0.01   0.00    -0.05  -0.03   0.02
    38   1     0.03  -0.02  -0.03     0.00  -0.01  -0.02    -0.01   0.00   0.00
    39   1     0.04   0.07   0.08    -0.03   0.03   0.09     0.00   0.00  -0.01
    40   1     0.08   0.17  -0.03     0.00   0.10   0.01    -0.01  -0.01   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    253.8684               254.0610               258.3013
 Red. masses --      1.1492                 1.9737                 1.2214
 Frc consts  --      0.0436                 0.0751                 0.0480
 IR Inten    --      0.6087                11.8133                 2.1428
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.02  -0.02   0.00     0.01  -0.02  -0.01
     2   6     0.00   0.01   0.00    -0.02  -0.04   0.01     0.01  -0.01   0.02
     3   6     0.01   0.00   0.00    -0.01  -0.01   0.00     0.02   0.04   0.03
     4   1     0.00   0.00   0.00    -0.07  -0.03   0.12    -0.05   0.02   0.25
     5   1     0.00   0.00   0.00     0.00  -0.10  -0.09     0.04  -0.11  -0.11
     6   1     0.01   0.01   0.00     0.03   0.11  -0.03     0.07   0.27  -0.03
     7   6     0.01   0.01   0.00    -0.07  -0.05   0.01     0.02   0.00   0.04
     8   1     0.03   0.02  -0.02    -0.23  -0.11   0.21    -0.26  -0.04   0.45
     9   1     0.00   0.01   0.00     0.15  -0.02   0.03     0.52   0.07   0.09
    10   1     0.03   0.00   0.02    -0.21  -0.03  -0.22    -0.18  -0.04  -0.41
    11   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00  -0.01  -0.03
    12   8     0.00  -0.01   0.00    -0.01   0.01   0.00     0.00   0.00  -0.03
    13   7     0.00  -0.01   0.00    -0.01   0.08  -0.01     0.00   0.00  -0.01
    14   1     0.00  -0.03   0.01     0.01   0.16  -0.09     0.00   0.02  -0.03
    15   1     0.01  -0.02  -0.02    -0.03   0.13   0.09    -0.01   0.01   0.01
    16  29    -0.01  -0.01   0.00     0.08   0.01  -0.01    -0.03  -0.01   0.01
    17   1     0.00   0.01   0.00    -0.03  -0.01   0.01     0.00   0.00   0.00
    18   1    -0.23   0.24  -0.08    -0.30   0.27   0.04     0.08  -0.07  -0.01
    19   1     0.00  -0.22  -0.31     0.02  -0.21  -0.26     0.00   0.05   0.06
    20   6    -0.02   0.00  -0.05    -0.03   0.01   0.03     0.01  -0.01  -0.01
    21   6     0.00   0.00  -0.01    -0.02   0.01   0.04     0.01   0.00  -0.01
    22   1     0.42   0.09  -0.30    -0.09   0.11   0.08     0.04  -0.04  -0.04
    23   6     0.04   0.01  -0.04    -0.10   0.06   0.04     0.04  -0.02  -0.02
    24   1    -0.31   0.28  -0.09    -0.12   0.09   0.05     0.04  -0.03  -0.02
    25   8    -0.01  -0.01   0.02     0.03  -0.01  -0.02    -0.01   0.01   0.00
    26   6     0.00  -0.01   0.01    -0.01   0.01   0.02     0.00   0.00  -0.01
    27   1     0.16  -0.05   0.20     0.20  -0.02   0.33    -0.05   0.00  -0.09
    28   7     0.01   0.02   0.05    -0.01  -0.05  -0.07     0.00   0.02   0.03
    29   6     0.00  -0.01   0.01     0.00  -0.01   0.01     0.00   0.01   0.00
    30   8     0.00   0.00   0.01     0.00  -0.03   0.00     0.00   0.01   0.00
    31   1    -0.01   0.00   0.02     0.05  -0.04  -0.03    -0.01   0.01   0.01
    32   1     0.06  -0.33   0.25    -0.15   0.04   0.00     0.06  -0.02   0.01
    33  17     0.00   0.01   0.00    -0.01  -0.01   0.01     0.00   0.01   0.00
    34   1     0.00   0.01   0.00    -0.02  -0.04   0.01     0.02  -0.01   0.02
    35   1     0.01   0.01   0.01    -0.07  -0.04  -0.03     0.00  -0.02  -0.02
    36   8     0.00   0.00   0.00     0.00   0.01  -0.02     0.00   0.00  -0.03
    37   1    -0.01  -0.01   0.00     0.01   0.03  -0.01     0.01   0.01  -0.03
    38   1     0.02  -0.04   0.01    -0.05   0.05   0.02     0.02  -0.02  -0.01
    39   1     0.00   0.01   0.11     0.02  -0.03  -0.21    -0.01   0.02   0.08
    40   1     0.04   0.08   0.04    -0.05  -0.19  -0.05     0.01   0.07   0.02
                     22                     23                     24
                      A                      A                      A
 Frequencies --    280.5268               296.3497               301.9980
 Red. masses --      2.5840                 3.4392                19.0629
 Frc consts  --      0.1198                 0.1780                 1.0243
 IR Inten    --      4.2556                10.1872               100.1090
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.06   0.01     0.02  -0.02   0.00     0.03  -0.04   0.00
     2   6     0.06  -0.08   0.01     0.03  -0.01   0.00     0.06  -0.05   0.01
     3   6     0.14   0.06  -0.06     0.05   0.04   0.00     0.13   0.10  -0.02
     4   1     0.25   0.08  -0.02     0.10   0.05   0.00     0.29   0.13  -0.01
     5   1     0.05   0.12  -0.15     0.01   0.08  -0.02     0.03   0.21  -0.07
     6   1     0.19   0.11  -0.06     0.04   0.05  -0.01     0.14   0.11  -0.02
     7   6    -0.08  -0.12   0.02     0.02  -0.02   0.01     0.01  -0.07   0.03
     8   1     0.01  -0.17  -0.13     0.03  -0.01   0.00     0.04  -0.07  -0.01
     9   1    -0.31  -0.19   0.01    -0.01  -0.04   0.02    -0.07  -0.12   0.04
    10   1    -0.06   0.00   0.21     0.03  -0.01   0.05     0.01  -0.02   0.11
    11   6     0.02  -0.03  -0.01     0.01  -0.01  -0.01     0.02  -0.01  -0.01
    12   8     0.01  -0.01  -0.10     0.01   0.00  -0.03     0.01   0.02  -0.07
    13   7     0.00   0.15   0.03    -0.01   0.01   0.02    -0.03   0.11   0.02
    14   1     0.02   0.39  -0.18    -0.02   0.04  -0.02    -0.12   0.11  -0.02
    15   1    -0.09   0.29   0.30    -0.03   0.03   0.06     0.08   0.14   0.05
    16  29     0.00  -0.03   0.02    -0.06  -0.02   0.01    -0.18   0.32  -0.07
    17   1    -0.03   0.01   0.01     0.17   0.03  -0.04     0.04  -0.05  -0.03
    18   1     0.05  -0.07   0.01     0.17   0.13  -0.30    -0.10   0.07   0.02
    19   1     0.02   0.03   0.05     0.06  -0.10  -0.25    -0.06  -0.05  -0.02
    20   6     0.01  -0.01   0.00     0.10   0.00  -0.17    -0.03   0.01   0.02
    21   6    -0.02   0.00  -0.01     0.13   0.06   0.02     0.01  -0.04   0.01
    22   1     0.04  -0.06  -0.05    -0.11   0.23   0.21     0.05   0.05  -0.02
    23   6     0.04  -0.04  -0.02    -0.04   0.16   0.07    -0.01   0.00  -0.01
    24   1     0.05  -0.05  -0.03     0.00   0.14   0.09    -0.08   0.05  -0.03
    25   8     0.00   0.02  -0.01    -0.12  -0.11   0.09     0.18  -0.06   0.00
    26   6    -0.02   0.01  -0.02     0.10   0.00   0.06     0.03  -0.07   0.05
    27   1    -0.03  -0.02  -0.03     0.05  -0.11  -0.14     0.03   0.05   0.06
    28   7    -0.02   0.04   0.03     0.02  -0.13  -0.04     0.03  -0.06   0.06
    29   6    -0.01   0.01  -0.01     0.04  -0.02   0.03     0.06  -0.07   0.04
    30   8    -0.01   0.00   0.01     0.04   0.05  -0.05     0.08  -0.08   0.04
    31   1     0.02   0.02   0.00    -0.27  -0.03   0.01     0.25  -0.12   0.01
    32   1     0.08  -0.03   0.02    -0.16   0.19  -0.10    -0.03  -0.05   0.01
    33  17    -0.01   0.03   0.00    -0.01   0.03   0.00     0.09  -0.47   0.05
    34   1     0.05  -0.08   0.00     0.03  -0.01   0.00     0.06  -0.05   0.01
    35   1    -0.05  -0.11  -0.06     0.01  -0.02  -0.01    -0.05  -0.07  -0.05
    36   8    -0.08   0.04   0.05    -0.01   0.01   0.00    -0.04   0.02   0.02
    37   1    -0.16   0.09  -0.02    -0.03   0.03  -0.01    -0.08   0.06  -0.02
    38   1     0.00  -0.02  -0.02     0.02   0.08   0.07     0.05  -0.07   0.04
    39   1    -0.04   0.03   0.12     0.03  -0.09  -0.27     0.12  -0.08  -0.02
    40   1     0.01   0.13   0.02    -0.05  -0.35  -0.01    -0.01  -0.12   0.07
                     25                     26                     27
                      A                      A                      A
 Frequencies --    355.8819               362.6511               410.9579
 Red. masses --      2.9812                 3.3214                 2.7094
 Frc consts  --      0.2225                 0.2574                 0.2696
 IR Inten    --      5.6175                 9.5090                 0.3596
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09  -0.04   0.01     0.05   0.00  -0.01     0.00   0.10   0.01
     2   6    -0.01  -0.07   0.05     0.01   0.03  -0.04     0.09   0.05   0.10
     3   6     0.09   0.16  -0.02    -0.05  -0.05   0.01     0.14  -0.09   0.02
     4   1     0.40   0.23  -0.07    -0.17  -0.08   0.06     0.00  -0.13  -0.10
     5   1    -0.11   0.42  -0.07     0.04  -0.17   0.05     0.17  -0.18  -0.04
     6   1     0.08   0.12  -0.01    -0.07  -0.02   0.00     0.30  -0.18   0.06
     7   6     0.12  -0.05   0.05    -0.03   0.03  -0.01    -0.11   0.01  -0.05
     8   1     0.20   0.09  -0.01    -0.06   0.00   0.02    -0.17  -0.28  -0.08
     9   1     0.10  -0.06   0.05    -0.01   0.02   0.00    -0.21   0.13  -0.11
    10   1     0.24  -0.15   0.14    -0.07   0.07  -0.04    -0.25   0.13  -0.15
    11   6    -0.11  -0.01  -0.01     0.07  -0.01   0.00    -0.07   0.06  -0.02
    12   8    -0.10   0.03   0.10     0.07  -0.02  -0.08    -0.07  -0.01   0.06
    13   7    -0.05  -0.02  -0.03    -0.01   0.00   0.05     0.09   0.04  -0.07
    14   1    -0.06  -0.03  -0.03    -0.02   0.04   0.01     0.12  -0.04   0.03
    15   1    -0.03  -0.02  -0.03    -0.06   0.01   0.09     0.12  -0.02  -0.17
    16  29     0.00  -0.01   0.01    -0.06  -0.02   0.01    -0.02   0.00   0.01
    17   1     0.01  -0.05  -0.04     0.04  -0.10  -0.10     0.02   0.05  -0.06
    18   1    -0.16   0.04   0.16    -0.30   0.08   0.32     0.02   0.00   0.09
    19   1    -0.05   0.04   0.09    -0.08   0.09   0.17     0.16   0.11   0.00
    20   6    -0.04   0.04   0.08    -0.05   0.09   0.15     0.08   0.06   0.01
    21   6     0.00  -0.04  -0.02     0.02  -0.08  -0.05     0.01   0.04  -0.07
    22   1    -0.04  -0.04  -0.01    -0.08  -0.08  -0.01    -0.08  -0.12  -0.02
    23   6    -0.06  -0.04   0.01    -0.11  -0.08   0.02    -0.04  -0.04   0.02
    24   1    -0.09   0.02   0.06    -0.18   0.04   0.14    -0.04   0.03   0.18
    25   8     0.00   0.01  -0.01     0.00   0.00  -0.01    -0.03  -0.02   0.03
    26   6     0.04  -0.02  -0.02     0.10  -0.04  -0.03     0.00  -0.01  -0.05
    27   1     0.07   0.16   0.11     0.16   0.33   0.22     0.13   0.06   0.06
    28   7     0.06  -0.01  -0.03     0.10  -0.03  -0.03    -0.03   0.00   0.01
    29   6     0.03   0.02  -0.02     0.08   0.04  -0.04     0.01  -0.03  -0.02
    30   8     0.03   0.05  -0.04     0.09   0.11  -0.09     0.01   0.00   0.01
    31   1    -0.01   0.02  -0.02    -0.06   0.04  -0.03    -0.06   0.05   0.08
    32   1    -0.10  -0.12   0.01    -0.22  -0.25   0.02    -0.11  -0.16   0.05
    33  17     0.00   0.02   0.00     0.00   0.02   0.00     0.00  -0.01   0.00
    34   1    -0.02  -0.10   0.05     0.02   0.05  -0.04     0.09   0.03   0.11
    35   1    -0.14  -0.05   0.04     0.09   0.01  -0.05    -0.04   0.10   0.09
    36   8     0.03  -0.03  -0.13    -0.02   0.02   0.08     0.02  -0.04  -0.08
    37   1     0.18   0.00  -0.05    -0.12   0.03   0.01     0.13  -0.19   0.03
    38   1     0.07  -0.02  -0.03     0.15  -0.05  -0.07    -0.01  -0.02  -0.04
    39   1     0.07  -0.01  -0.04     0.12  -0.03  -0.06    -0.05   0.00   0.09
    40   1     0.05  -0.03  -0.02     0.08  -0.05  -0.03    -0.02   0.08   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    417.7219               462.0797               466.7330
 Red. masses --      2.6648                 2.7235                 3.5015
 Frc consts  --      0.2740                 0.3426                 0.4494
 IR Inten    --     11.3589                26.1831                 6.3945
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.05  -0.01     0.02  -0.12   0.09     0.00   0.01  -0.01
     2   6    -0.04  -0.03  -0.05    -0.08   0.07   0.16     0.02   0.01   0.01
     3   6    -0.07   0.05  -0.01     0.00  -0.04  -0.01     0.02  -0.01   0.01
     4   1     0.00   0.06   0.05    -0.09  -0.06  -0.16     0.01  -0.01   0.00
     5   1    -0.09   0.09   0.01    -0.02  -0.08  -0.11     0.03  -0.02   0.00
     6   1    -0.15   0.09  -0.03     0.22  -0.13   0.04     0.03  -0.01   0.01
     7   6     0.05  -0.01   0.02     0.01   0.13  -0.06    -0.01   0.00   0.00
     8   1     0.08   0.13   0.04     0.08   0.10  -0.19    -0.02  -0.03   0.00
     9   1     0.10  -0.07   0.05    -0.02   0.40  -0.16    -0.02   0.01  -0.01
    10   1     0.12  -0.07   0.08     0.11  -0.09  -0.16    -0.03   0.03  -0.01
    11   6     0.03  -0.03   0.01    -0.02  -0.15   0.00     0.00   0.01  -0.01
    12   8     0.03   0.00  -0.02    -0.03   0.02  -0.09     0.00  -0.01   0.00
    13   7    -0.03  -0.01   0.02     0.01  -0.01   0.12    -0.02  -0.01   0.01
    14   1    -0.05   0.01  -0.01     0.03   0.20  -0.07    -0.03  -0.03   0.02
    15   1    -0.03   0.01   0.06    -0.07   0.11   0.35    -0.02  -0.02  -0.02
    16  29     0.03   0.02  -0.01     0.00   0.01   0.00    -0.03  -0.01   0.02
    17   1     0.03   0.13  -0.10     0.00   0.00   0.00     0.18  -0.05   0.02
    18   1     0.11  -0.01   0.10     0.01   0.00   0.00     0.04   0.11  -0.11
    19   1     0.34   0.20  -0.04     0.01   0.00   0.00    -0.14  -0.06   0.00
    20   6     0.16   0.10  -0.01     0.00   0.00   0.00     0.01   0.02  -0.04
    21   6     0.03   0.11  -0.12     0.00   0.00   0.00     0.14  -0.06   0.05
    22   1    -0.15  -0.21  -0.02     0.00   0.00   0.00     0.01   0.24   0.22
    23   6    -0.07  -0.06   0.06     0.00   0.00   0.00    -0.01   0.08   0.08
    24   1    -0.06   0.08   0.34     0.00   0.00   0.00    -0.10   0.17   0.10
    25   8    -0.03  -0.04   0.06     0.00   0.00   0.00     0.06   0.12  -0.06
    26   6    -0.04  -0.04  -0.09    -0.01   0.00   0.00    -0.01  -0.13  -0.06
    27   1     0.22   0.05   0.08     0.00  -0.01   0.00    -0.01   0.09  -0.11
    28   7    -0.06   0.02   0.01     0.00   0.00   0.00     0.19   0.01  -0.09
    29   6    -0.03  -0.08  -0.04     0.00  -0.01   0.00    -0.14  -0.05  -0.10
    30   8    -0.01  -0.04   0.06     0.00   0.00   0.01    -0.13  -0.05   0.10
    31   1    -0.03   0.08   0.21     0.01   0.00   0.01     0.30   0.19   0.30
    32   1    -0.18  -0.27   0.10     0.00   0.00   0.00    -0.20   0.00  -0.08
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    34   1    -0.05  -0.02  -0.05    -0.12   0.07   0.15     0.02   0.01   0.01
    35   1     0.01  -0.05  -0.04     0.14  -0.10  -0.03     0.00   0.01   0.00
    36   8    -0.01   0.02   0.04     0.04  -0.01  -0.11     0.00   0.00   0.00
    37   1    -0.06   0.09  -0.01     0.13   0.39  -0.15    -0.01  -0.03   0.00
    38   1    -0.08  -0.07  -0.04    -0.01  -0.01   0.00    -0.13  -0.24   0.11
    39   1    -0.08   0.00   0.18     0.00   0.00   0.01     0.25  -0.04   0.10
    40   1    -0.01   0.20  -0.01     0.01   0.02   0.00     0.28   0.16  -0.11
                     31                     32                     33
                      A                      A                      A
 Frequencies --    539.0001               549.1441               553.2737
 Red. masses --      3.4429                 2.3436                 4.8725
 Frc consts  --      0.5893                 0.4164                 0.8788
 IR Inten    --     24.4010                48.5557                54.7089
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.11   0.07    -0.01   0.01   0.00     0.00   0.03   0.05
     2   6     0.04  -0.01  -0.05     0.01   0.00   0.01    -0.02  -0.01   0.00
     3   6     0.02   0.00   0.02     0.02   0.00   0.01    -0.03   0.00  -0.01
     4   1     0.04   0.00   0.05     0.02   0.00   0.00    -0.01   0.01   0.00
     5   1     0.04   0.01   0.08     0.01   0.00   0.00    -0.03   0.02   0.00
     6   1    -0.06   0.00   0.01     0.03  -0.01   0.01    -0.04   0.01  -0.01
     7   6    -0.01  -0.04   0.02     0.00   0.00   0.00     0.00  -0.02   0.01
     8   1    -0.04  -0.08   0.05    -0.01  -0.02   0.00     0.01   0.01   0.01
     9   1    -0.04  -0.14   0.05    -0.01   0.01   0.00     0.01  -0.03   0.01
    10   1    -0.07   0.08   0.06    -0.01   0.01   0.00     0.02  -0.03   0.02
    11   6    -0.02   0.13  -0.07     0.00   0.01  -0.01     0.00   0.04   0.00
    12   8    -0.03  -0.08  -0.13     0.00  -0.01  -0.02    -0.01  -0.02  -0.05
    13   7    -0.13  -0.05   0.26    -0.04  -0.01   0.03     0.02   0.01   0.05
    14   1    -0.17  -0.05   0.24    -0.05  -0.03   0.04     0.03   0.00   0.07
    15   1    -0.27  -0.08   0.22    -0.05  -0.03   0.01     0.04   0.00   0.02
    16  29     0.02   0.01  -0.01     0.00  -0.01  -0.01     0.03   0.00  -0.02
    17   1    -0.03   0.02   0.03     0.04   0.01  -0.17     0.09  -0.03  -0.01
    18   1     0.00  -0.01  -0.01     0.04  -0.02   0.05     0.02   0.03  -0.03
    19   1    -0.01  -0.01   0.00     0.20   0.13  -0.06    -0.02  -0.03  -0.01
    20   6    -0.02  -0.01   0.00     0.07   0.06  -0.03     0.03   0.00  -0.01
    21   6    -0.02   0.01   0.01    -0.02   0.04  -0.09     0.07  -0.04   0.00
    22   1     0.01   0.00   0.00    -0.06  -0.20  -0.16     0.01   0.08   0.09
    23   6     0.01   0.01   0.00    -0.03  -0.07  -0.07     0.00   0.01   0.02
    24   1     0.01  -0.01  -0.01     0.03  -0.07   0.03    -0.04   0.06   0.05
    25   8     0.00  -0.04   0.03     0.00   0.08  -0.04     0.06   0.14  -0.10
    26   6    -0.02   0.01  -0.01     0.06   0.02   0.11     0.00  -0.14   0.03
    27   1    -0.03  -0.03   0.00     0.11   0.02   0.04     0.04   0.03  -0.03
    28   7     0.00   0.03  -0.05     0.10  -0.03   0.06    -0.19  -0.21   0.28
    29   6     0.02  -0.02   0.01    -0.07   0.07   0.10    -0.05   0.02  -0.10
    30   8     0.03  -0.02   0.01    -0.11  -0.06   0.04    -0.03   0.19  -0.08
    31   1    -0.03  -0.01   0.03     0.04  -0.27  -0.41     0.29   0.19   0.23
    32   1     0.03   0.03   0.02     0.02  -0.10   0.02    -0.09  -0.04  -0.05
    33  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02  -0.05  -0.04     0.01   0.00   0.01    -0.04  -0.03   0.00
    35   1    -0.04   0.12   0.23    -0.01   0.01   0.01    -0.02   0.03   0.10
    36   8     0.05  -0.03  -0.11     0.00   0.00   0.00     0.03   0.00  -0.02
    37   1     0.20  -0.59   0.13     0.01  -0.06   0.01     0.10  -0.18   0.06
    38   1    -0.02   0.03  -0.02     0.14   0.00   0.07    -0.04  -0.19   0.09
    39   1    -0.04   0.03   0.08     0.24  -0.01  -0.39    -0.17  -0.20   0.14
    40   1     0.11   0.13  -0.07    -0.11  -0.43   0.11    -0.39  -0.23   0.28
                     34                     35                     36
                      A                      A                      A
 Frequencies --    569.0970               601.1733               617.8357
 Red. masses --      3.0039                 2.5162                 1.3569
 Frc consts  --      0.5732                 0.5358                 0.3052
 IR Inten    --     22.8294                39.0786                25.2134
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.02   0.11    -0.10   0.02   0.01     0.00   0.00   0.00
     2   6    -0.09  -0.05  -0.03    -0.13  -0.04   0.18     0.00   0.00   0.00
     3   6    -0.16   0.02  -0.06     0.00   0.01   0.00     0.00   0.00   0.00
     4   1    -0.12   0.03  -0.01     0.10   0.04  -0.11     0.00   0.00   0.00
     5   1    -0.15   0.05   0.00    -0.18   0.10  -0.24     0.00   0.00   0.00
     6   1    -0.25   0.04  -0.07     0.27  -0.01   0.03     0.01   0.00   0.00
     7   6     0.01  -0.06   0.01     0.00  -0.02   0.01     0.00   0.00   0.00
     8   1     0.05   0.11   0.02     0.07   0.00  -0.08     0.00   0.00   0.00
     9   1     0.05  -0.12   0.04     0.03   0.22  -0.07     0.00   0.01   0.00
    10   1     0.10  -0.13   0.08     0.11  -0.24  -0.09     0.00   0.00   0.00
    11   6    -0.03   0.06   0.00     0.08   0.05   0.01     0.00   0.00   0.00
    12   8    -0.04  -0.03  -0.05     0.08  -0.03  -0.13     0.00   0.00   0.00
    13   7     0.27   0.07   0.00    -0.05   0.04  -0.10     0.00  -0.02  -0.01
    14   1     0.45   0.23  -0.07    -0.08  -0.20   0.12     0.05   0.06  -0.06
    15   1     0.31   0.15   0.14     0.14  -0.07  -0.33    -0.06   0.01   0.06
    16  29    -0.04   0.00   0.02     0.00  -0.01   0.00    -0.01  -0.01   0.00
    17   1     0.01  -0.01  -0.01     0.00   0.00   0.01    -0.07   0.05  -0.01
    18   1    -0.01   0.00   0.01    -0.01   0.00   0.00     0.03  -0.05   0.01
    19   1     0.00   0.01   0.01    -0.01  -0.01   0.01     0.08   0.02  -0.03
    20   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.02  -0.01   0.01
    21   6     0.01  -0.01  -0.01     0.00   0.00   0.00    -0.08   0.06   0.01
    22   1     0.00   0.00   0.00     0.00   0.01   0.01     0.00  -0.09  -0.09
    23   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.05  -0.02
    25   8    -0.01   0.00   0.00     0.00  -0.01   0.01     0.01  -0.04  -0.02
    26   6     0.01   0.01   0.00     0.00   0.01  -0.01    -0.02   0.01   0.02
    27   1     0.01   0.02   0.00     0.00   0.00   0.00    -0.05  -0.11   0.04
    28   7     0.04   0.02  -0.02     0.00   0.01  -0.01     0.06   0.06   0.04
    29   6    -0.01   0.01   0.01     0.01   0.00   0.00     0.01  -0.05  -0.05
    30   8    -0.01  -0.03   0.02     0.01  -0.01   0.00     0.02   0.02  -0.01
    31   1    -0.04  -0.03  -0.06    -0.02   0.00   0.00     0.11   0.37   0.60
    32   1    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.10   0.04   0.09
    33  17     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.17  -0.10  -0.03    -0.10  -0.03   0.18     0.00   0.01   0.00
    35   1     0.02   0.03   0.24    -0.18  -0.01  -0.01     0.00   0.00   0.01
    36   8     0.05  -0.01  -0.06     0.05   0.05   0.07     0.00   0.01   0.00
    37   1     0.21  -0.30   0.11     0.01  -0.49   0.18    -0.01  -0.09   0.02
    38   1     0.02   0.01  -0.01     0.00   0.01  -0.01    -0.04  -0.06   0.09
    39   1     0.06   0.02  -0.07     0.00   0.01   0.00     0.31   0.03  -0.36
    40   1     0.01  -0.02  -0.01     0.01   0.03  -0.02    -0.20  -0.28   0.08
                     37                     38                     39
                      A                      A                      A
 Frequencies --    640.9622               655.1894               682.3341
 Red. masses --      1.4266                 2.0818                 1.8964
 Frc consts  --      0.3453                 0.5265                 0.5202
 IR Inten    --     72.1944                60.9757               113.6359
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.09  -0.03     0.01  -0.02  -0.01     0.02  -0.02   0.00
     2   6     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.01   0.00   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
     4   1    -0.01  -0.01   0.00    -0.01   0.00   0.00    -0.01   0.00   0.00
     5   1     0.02  -0.02   0.00     0.00   0.00   0.00     0.01  -0.01   0.01
     6   1     0.03  -0.01   0.01     0.00   0.00   0.00    -0.02   0.00   0.00
     7   6     0.00   0.04   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     8   1     0.01   0.04  -0.02     0.00   0.01   0.00     0.00   0.02   0.00
     9   1     0.00   0.07  -0.02     0.00   0.01   0.00     0.00   0.00   0.00
    10   1     0.01   0.00  -0.02     0.01  -0.01   0.00     0.00   0.01   0.00
    11   6     0.01  -0.02  -0.02     0.00  -0.01   0.00     0.00  -0.03   0.00
    12   8     0.01   0.04   0.06     0.00   0.01   0.01     0.00   0.02   0.01
    13   7     0.00  -0.07  -0.02     0.02   0.01  -0.01     0.00   0.03   0.02
    14   1     0.10   0.22  -0.26    -0.01   0.00  -0.01    -0.10  -0.08   0.08
    15   1    -0.21   0.06   0.27     0.05   0.01  -0.01     0.12   0.00  -0.07
    16  29     0.00   0.01   0.00    -0.01   0.00   0.01     0.00   0.01   0.00
    17   1     0.02  -0.01   0.01    -0.06   0.08  -0.09     0.04  -0.06  -0.04
    18   1    -0.01   0.01   0.00     0.09  -0.07  -0.02    -0.04   0.03   0.02
    19   1    -0.03  -0.01   0.01     0.22   0.09  -0.10    -0.04   0.00   0.03
    20   6     0.00   0.00   0.00    -0.01   0.01  -0.01     0.02   0.01   0.00
    21   6     0.02  -0.02   0.00    -0.12   0.11   0.00     0.04  -0.04  -0.01
    22   1     0.00   0.03   0.03    -0.02  -0.18  -0.18    -0.01  -0.01  -0.02
    23   6     0.00   0.00   0.00    -0.01   0.01  -0.01    -0.01  -0.03  -0.04
    24   1    -0.01   0.02   0.01     0.08  -0.06  -0.01    -0.02  -0.03  -0.05
    25   8     0.00   0.01   0.01     0.05   0.00  -0.01    -0.06  -0.01  -0.09
    26   6     0.00   0.00  -0.01    -0.02  -0.04   0.08     0.08   0.08   0.06
    27   1     0.01   0.03  -0.01    -0.08  -0.22   0.08     0.06   0.10  -0.02
    28   7    -0.02   0.01   0.01     0.07  -0.14  -0.08    -0.03  -0.06  -0.02
    29   6     0.00   0.00   0.00    -0.02  -0.03   0.02     0.01   0.10   0.08
    30   8     0.00   0.00   0.00    -0.02   0.09  -0.05    -0.02  -0.10   0.00
    31   1    -0.03  -0.06  -0.11     0.18  -0.10   0.02     0.01   0.50   0.60
    32   1    -0.03  -0.01  -0.03     0.17   0.05   0.17    -0.03  -0.03  -0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.03   0.05   0.00     0.00   0.01   0.00     0.00   0.01  -0.01
    35   1     0.06  -0.07  -0.03     0.02  -0.02  -0.02     0.02  -0.03  -0.04
    36   8    -0.04   0.07  -0.01    -0.01   0.01  -0.01    -0.01   0.01  -0.02
    37   1    -0.12  -0.80   0.15    -0.03  -0.15   0.03    -0.03  -0.14   0.01
    38   1     0.00   0.00  -0.02    -0.04  -0.05   0.11     0.13   0.16  -0.03
    39   1    -0.01   0.00   0.01    -0.18  -0.12   0.35    -0.30   0.01   0.18
    40   1    -0.05   0.02   0.01     0.57   0.14  -0.13     0.20   0.07  -0.04
                     40                     41                     42
                      A                      A                      A
 Frequencies --    703.9133               763.5153               770.2863
 Red. masses --      1.7456                 3.5600                 3.9338
 Frc consts  --      0.5096                 1.2228                 1.3752
 IR Inten    --    199.4188               114.3913                73.8564
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.06   0.00    -0.04  -0.04   0.03     0.01   0.00   0.00
     2   6     0.02   0.01  -0.03     0.07   0.02  -0.10    -0.01   0.00   0.01
     3   6    -0.01   0.00  -0.01     0.06  -0.01   0.01    -0.01   0.00   0.00
     4   1    -0.05  -0.01   0.01     0.01  -0.02   0.09    -0.01   0.00  -0.01
     5   1     0.04  -0.03   0.05     0.18  -0.05   0.19    -0.02   0.01  -0.02
     6   1    -0.07   0.00  -0.01    -0.14  -0.01  -0.01     0.01   0.00   0.00
     7   6     0.00   0.02  -0.01     0.00   0.06  -0.02     0.00  -0.01   0.00
     8   1    -0.01   0.04   0.01    -0.05   0.04   0.06     0.01  -0.01  -0.01
     9   1     0.01  -0.01   0.01    -0.02  -0.13   0.04     0.00   0.01  -0.01
    10   1     0.00   0.03   0.01    -0.08   0.23   0.06     0.01  -0.03  -0.01
    11   6    -0.01  -0.11   0.00    -0.10  -0.13   0.22     0.01   0.01  -0.03
    12   8    -0.01   0.05   0.02    -0.15   0.01  -0.15     0.02   0.00   0.02
    13   7     0.00   0.14   0.07    -0.04  -0.02  -0.10     0.01   0.01   0.01
    14   1    -0.38  -0.34   0.36     0.04   0.03  -0.11    -0.01  -0.02   0.03
    15   1     0.48  -0.03  -0.31    -0.04   0.01  -0.06     0.03   0.00  -0.02
    16  29     0.00  -0.02   0.00     0.00   0.00   0.01     0.00  -0.01   0.00
    17   1    -0.01   0.01   0.01     0.01  -0.01   0.00     0.08  -0.06   0.02
    18   1     0.00  -0.01   0.00     0.00   0.01   0.00     0.03   0.10  -0.05
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.00   0.02
    20   6    -0.01  -0.01   0.00     0.01   0.01   0.00     0.07   0.05  -0.03
    21   6    -0.01   0.01   0.00     0.01  -0.01   0.00     0.08  -0.08   0.00
    22   1     0.00   0.01   0.01     0.00   0.01   0.01    -0.01   0.09   0.08
    23   6     0.00   0.01   0.01     0.00  -0.01  -0.01    -0.01  -0.05  -0.05
    24   1     0.01   0.01   0.01    -0.01   0.00   0.00    -0.09   0.02  -0.04
    25   8     0.01   0.00   0.02     0.02  -0.02   0.00     0.13  -0.15   0.01
    26   6    -0.01  -0.01  -0.02    -0.01   0.00   0.01    -0.08   0.00   0.05
    27   1    -0.01  -0.02   0.00     0.01   0.02  -0.01     0.11   0.17  -0.09
    28   7     0.01   0.03   0.02     0.00   0.01  -0.01    -0.06   0.14  -0.06
    29   6     0.00  -0.03  -0.03    -0.01   0.00   0.03    -0.07  -0.04   0.25
    30   8     0.01   0.02   0.01    -0.01   0.01  -0.01    -0.11   0.15  -0.13
    31   1    -0.02  -0.08  -0.12     0.07  -0.03   0.05     0.56  -0.29   0.36
    32   1     0.00   0.01   0.01    -0.02  -0.01  -0.02    -0.16  -0.09  -0.19
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00  -0.03     0.02  -0.02  -0.10     0.00   0.00   0.01
    35   1     0.06  -0.08  -0.13     0.00  -0.05  -0.13     0.01   0.00   0.01
    36   8    -0.03   0.04  -0.05     0.15   0.08   0.09    -0.02  -0.01  -0.01
    37   1    -0.04  -0.34   0.03     0.59  -0.13   0.42    -0.08   0.01  -0.05
    38   1    -0.03  -0.04   0.01     0.00   0.02  -0.01    -0.05   0.12  -0.05
    39   1     0.11   0.02  -0.11     0.00   0.01   0.00     0.06   0.11  -0.11
    40   1    -0.12  -0.06   0.03     0.01   0.02  -0.02    -0.09   0.09  -0.06
                     43                     44                     45
                      A                      A                      A
 Frequencies --    854.9759               860.0439               924.2780
 Red. masses --      3.1089                 3.0593                 2.5055
 Frc consts  --      1.3390                 1.3333                 1.2611
 IR Inten    --      6.8052                 9.1742                 1.9988
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.22   0.04     0.00  -0.01   0.00     0.15  -0.12  -0.09
     2   6    -0.01  -0.09  -0.08     0.00   0.00   0.00     0.05   0.07   0.06
     3   6     0.10  -0.04   0.03     0.00   0.00   0.00    -0.10   0.06  -0.05
     4   1     0.15  -0.03   0.17     0.01   0.00   0.01    -0.28   0.02  -0.19
     5   1     0.15  -0.02   0.16     0.00   0.00   0.00    -0.04  -0.06  -0.09
     6   1    -0.08   0.01   0.00     0.00   0.00   0.00     0.03  -0.05  -0.01
     7   6    -0.07   0.20  -0.02     0.00   0.01   0.00     0.04  -0.10   0.05
     8   1    -0.03   0.45   0.01     0.00   0.02   0.00     0.10  -0.32  -0.13
     9   1     0.04   0.18   0.01     0.00   0.01   0.00    -0.03   0.24  -0.08
    10   1     0.04   0.08   0.03     0.00   0.00   0.00     0.04  -0.25  -0.15
    11   6     0.00   0.23  -0.05     0.00   0.01   0.00    -0.06   0.16   0.01
    12   8     0.00  -0.06   0.00     0.00   0.00   0.00    -0.09  -0.03   0.00
    13   7    -0.01   0.03  -0.02     0.00   0.00   0.00    -0.02   0.01   0.00
    14   1    -0.17  -0.01  -0.06    -0.01   0.00  -0.01    -0.40  -0.06  -0.11
    15   1     0.35   0.11   0.05     0.01   0.00   0.00     0.02   0.04   0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00  -0.11   0.08     0.00  -0.01  -0.03
    18   1     0.00  -0.01   0.00     0.06   0.20  -0.11    -0.03  -0.02   0.02
    19   1     0.00   0.00   0.00    -0.14  -0.06   0.04    -0.01  -0.01   0.02
    20   6     0.00   0.00   0.00     0.08   0.05  -0.02    -0.01  -0.01   0.00
    21   6     0.00   0.00   0.00     0.06  -0.03   0.10     0.00   0.00  -0.01
    22   1     0.00   0.00   0.00    -0.03  -0.07  -0.14    -0.01  -0.02  -0.01
    23   6     0.00   0.00   0.01    -0.10  -0.12  -0.13     0.01   0.01   0.01
    24   1     0.01   0.01   0.01    -0.14  -0.20  -0.32     0.02   0.01   0.03
    25   8     0.00   0.00   0.00     0.01   0.02   0.05     0.00   0.00   0.00
    26   6     0.00   0.00  -0.01     0.01   0.12   0.18     0.02   0.01   0.00
    27   1     0.00  -0.01   0.01     0.09   0.20  -0.13     0.01   0.01   0.00
    28   7     0.00   0.00   0.00    -0.04   0.03  -0.03     0.00   0.00   0.00
    29   6     0.00   0.00   0.01    -0.02  -0.12  -0.21    -0.01  -0.01  -0.01
    30   8     0.00   0.00   0.00     0.03   0.03   0.05    -0.01   0.00   0.00
    31   1     0.01   0.00   0.00    -0.05  -0.02  -0.08     0.02  -0.02   0.01
    32   1     0.00   0.00   0.01    -0.03  -0.03  -0.13     0.01   0.00   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02  -0.01  -0.10     0.00   0.00   0.00     0.20   0.34   0.01
    35   1    -0.31  -0.28   0.30    -0.01  -0.01   0.01     0.13  -0.11  -0.07
    36   8     0.01  -0.05   0.03     0.00   0.00   0.00     0.04  -0.01   0.06
    37   1     0.02   0.09   0.00     0.00   0.00   0.00     0.24   0.06   0.16
    38   1     0.01   0.00  -0.02    -0.30   0.07   0.45     0.02   0.01   0.00
    39   1     0.01   0.00   0.00    -0.24   0.11  -0.06    -0.04   0.02  -0.01
    40   1    -0.01   0.00   0.00     0.22  -0.10  -0.02    -0.01  -0.01   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --    928.6186               972.2655               973.1778
 Red. masses --      2.6447                 1.1750                 1.1911
 Frc consts  --      1.3437                 0.6544                 0.6646
 IR Inten    --     10.5542                 1.9348                 1.2908
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01   0.01     0.03  -0.01  -0.03     0.00   0.00   0.00
     2   6    -0.01  -0.01  -0.01    -0.03   0.01  -0.01     0.00   0.00   0.00
     3   6     0.01  -0.01   0.01    -0.01   0.04   0.06     0.00   0.00   0.00
     4   1     0.03   0.00   0.02    -0.21   0.00  -0.30     0.00   0.00   0.00
     5   1     0.00   0.01   0.01    -0.02  -0.12  -0.17     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.41  -0.18   0.16     0.00   0.00   0.00
     7   6     0.00   0.01  -0.01    -0.03  -0.01  -0.07     0.00   0.00   0.00
     8   1    -0.01   0.03   0.02    -0.07   0.39   0.15     0.00   0.00   0.00
     9   1     0.00  -0.03   0.01     0.17  -0.40   0.10     0.00   0.00   0.00
    10   1     0.00   0.03   0.02     0.08   0.01   0.18     0.00   0.00   0.00
    11   6     0.01  -0.02   0.00    -0.01   0.02   0.00     0.00   0.00   0.00
    12   8     0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    14   1     0.05   0.01   0.01    -0.07  -0.01  -0.02     0.00   0.00   0.00
    15   1    -0.01   0.00   0.00     0.02   0.01   0.03     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.12  -0.24     0.00   0.00   0.00     0.24   0.26   0.06
    18   1    -0.30  -0.20   0.21     0.00   0.00   0.00    -0.16  -0.33   0.25
    19   1    -0.14  -0.06   0.15     0.00   0.00   0.00     0.33   0.30  -0.04
    20   6    -0.08  -0.13   0.01     0.00   0.00   0.00    -0.04   0.01  -0.07
    21   6     0.04   0.02  -0.13     0.00   0.00   0.00    -0.02  -0.02  -0.01
    22   1    -0.06  -0.15  -0.09     0.00   0.00   0.00     0.23   0.33   0.22
    23   6     0.05   0.10   0.04     0.00   0.00   0.00     0.01  -0.05   0.06
    24   1     0.21   0.10   0.30     0.00   0.00   0.00    -0.20  -0.08  -0.34
    25   8     0.03  -0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.01
    26   6     0.18   0.11   0.03     0.00   0.00   0.00     0.03   0.02   0.01
    27   1     0.08   0.13   0.02     0.00   0.00   0.00     0.13  -0.01   0.15
    28   7    -0.03   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.08  -0.10  -0.08     0.00   0.00   0.00    -0.01  -0.02  -0.02
    30   8    -0.09   0.04   0.03     0.00   0.00   0.00    -0.01   0.01   0.01
    31   1     0.22  -0.19   0.07     0.00   0.00   0.00     0.02  -0.02   0.01
    32   1     0.09  -0.02   0.18     0.00   0.00   0.00     0.00   0.17  -0.12
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02  -0.04   0.00     0.25  -0.25   0.12     0.00   0.00   0.00
    35   1    -0.01   0.02   0.01     0.08   0.01  -0.03     0.00   0.00   0.00
    36   8     0.00   0.00  -0.01     0.00   0.00   0.01     0.00   0.00   0.00
    37   1    -0.03  -0.01  -0.02     0.03   0.01   0.02     0.00   0.00   0.00
    38   1     0.16   0.09   0.05     0.00   0.00   0.00     0.03   0.02   0.01
    39   1    -0.38   0.15  -0.06     0.00   0.00   0.00    -0.06   0.02  -0.01
    40   1    -0.03  -0.06  -0.01     0.00   0.00   0.00     0.01  -0.01   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1004.3566              1007.4792              1013.7034
 Red. masses --      1.5505                 1.4712                 2.0581
 Frc consts  --      0.9215                 0.8798                 1.2461
 IR Inten    --      2.9460                 2.4510                 3.0075
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01     0.02  -0.01  -0.04    -0.09  -0.08   0.14
     2   6     0.00   0.01   0.00     0.04  -0.08   0.03     0.12   0.05   0.04
     3   6     0.00   0.01   0.00    -0.10  -0.07   0.01    -0.07   0.09  -0.06
     4   1    -0.03   0.00  -0.01     0.32   0.03   0.02    -0.42   0.01  -0.24
     5   1     0.03  -0.01   0.02    -0.46   0.20  -0.36     0.12  -0.13   0.04
     6   1    -0.01  -0.01   0.00     0.15   0.15  -0.04    -0.05  -0.12   0.01
     7   6     0.00  -0.01   0.00     0.05   0.10  -0.01     0.09   0.00  -0.02
     8   1     0.00   0.00   0.00    -0.08  -0.19   0.07    -0.05  -0.32   0.07
     9   1     0.00  -0.01   0.00    -0.15  -0.04   0.01    -0.11  -0.19   0.02
    10   1     0.00  -0.01   0.00    -0.19   0.47   0.01    -0.17   0.41   0.03
    11   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.03   0.00  -0.02
    12   8     0.00   0.00   0.00    -0.02   0.00   0.00     0.05  -0.01  -0.01
    13   7     0.00   0.00   0.00     0.02   0.00   0.02    -0.07   0.00  -0.06
    14   1     0.01   0.00   0.00    -0.07  -0.01  -0.01     0.11   0.06  -0.04
    15   1     0.01   0.00   0.00    -0.01   0.00   0.03     0.19   0.05  -0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.28  -0.17   0.08    -0.01  -0.01   0.00     0.01   0.04   0.03
    18   1    -0.09   0.13   0.00    -0.01   0.00   0.00     0.04   0.02  -0.02
    19   1    -0.14   0.01   0.11    -0.01   0.00   0.01     0.00  -0.01  -0.02
    20   6     0.11   0.03  -0.06     0.00   0.00   0.00    -0.01   0.00   0.01
    21   6    -0.09  -0.05   0.03     0.00   0.00   0.00     0.00   0.01   0.01
    22   1     0.13  -0.03  -0.13     0.01   0.00  -0.01    -0.01   0.01   0.02
    23   6    -0.06   0.03   0.09     0.00   0.00   0.00     0.00  -0.01  -0.01
    24   1     0.01  -0.22  -0.26     0.00  -0.01  -0.01    -0.02   0.01   0.00
    25   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.03   0.01  -0.08     0.00   0.00   0.00     0.01   0.01  -0.01
    27   1     0.24   0.39  -0.19     0.01   0.02  -0.01    -0.04  -0.05   0.01
    28   7     0.03  -0.03   0.02     0.00   0.00   0.00     0.01  -0.01   0.00
    29   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.02   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    31   1     0.05  -0.05   0.02     0.00   0.00   0.00     0.02  -0.01   0.01
    32   1     0.34   0.31   0.34     0.02   0.01   0.02    -0.03  -0.02  -0.04
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.00   0.00     0.20  -0.17   0.08     0.09  -0.13   0.09
    35   1    -0.01   0.00   0.01     0.04  -0.01  -0.06    -0.22  -0.11   0.27
    36   8     0.00   0.00   0.00     0.01   0.00   0.01    -0.01  -0.01  -0.03
    37   1    -0.01   0.00  -0.01     0.04   0.01   0.03    -0.13  -0.03  -0.09
    38   1     0.08   0.03  -0.13     0.00   0.00   0.00     0.02   0.02  -0.02
    39   1    -0.01  -0.02   0.05     0.00   0.00   0.00    -0.03   0.00   0.01
    40   1    -0.12   0.03   0.02     0.00   0.00   0.00    -0.03   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1021.5858              1078.2267              1108.5299
 Red. masses --      2.0863                 2.0620                 2.5663
 Frc consts  --      1.2829                 1.4124                 1.8580
 IR Inten    --     24.2150                51.3556                83.1885
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01  -0.02     0.00   0.00   0.00     0.23   0.04   0.17
     2   6    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.05   0.01   0.06
     3   6     0.01  -0.01   0.01     0.00   0.00   0.00     0.01  -0.05  -0.02
     4   1     0.06   0.00   0.03     0.00   0.00   0.00     0.16  -0.02   0.18
     5   1    -0.03   0.02  -0.02     0.00   0.00   0.00    -0.04   0.08   0.07
     6   1     0.01   0.02   0.00     0.00   0.00   0.00    -0.17   0.09  -0.08
     7   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.04
     8   1     0.00   0.03  -0.01     0.00   0.00   0.00    -0.05   0.07   0.07
     9   1     0.01   0.02   0.00     0.00   0.00   0.00     0.02  -0.18   0.03
    10   1     0.02  -0.04   0.00     0.00   0.00   0.00     0.00   0.08   0.09
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.03   0.00
    12   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    13   7     0.01   0.00   0.01     0.00   0.00   0.00    -0.14   0.00  -0.14
    14   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.23   0.03  -0.22
    15   1    -0.02   0.00   0.01     0.00   0.00   0.00     0.07   0.07  -0.06
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.08   0.22   0.30     0.24  -0.17  -0.30     0.01   0.00   0.00
    18   1     0.26   0.19  -0.20     0.28   0.06  -0.14    -0.01  -0.01   0.01
    19   1    -0.03  -0.11  -0.08     0.19   0.03  -0.19     0.00   0.00   0.00
    20   6    -0.01   0.04   0.08    -0.03   0.09   0.04     0.00   0.00   0.00
    21   6    -0.02   0.07   0.08     0.02  -0.05   0.04     0.00   0.00   0.00
    22   1     0.00   0.09   0.08     0.04  -0.10  -0.18     0.00   0.00  -0.01
    23   6    -0.02  -0.07  -0.05    -0.07   0.02   0.03     0.00   0.00   0.00
    24   1    -0.14  -0.02  -0.14     0.04  -0.17  -0.15     0.00   0.00   0.00
    25   8     0.02  -0.03   0.02    -0.01   0.02  -0.01     0.00   0.00   0.00
    26   6     0.13   0.09  -0.14     0.16  -0.14   0.03     0.00   0.00   0.00
    27   1    -0.25  -0.27   0.04    -0.22  -0.36   0.14     0.00   0.00   0.00
    28   7     0.07  -0.06   0.04    -0.11   0.10  -0.06     0.00   0.00   0.00
    29   6    -0.04  -0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.07   0.01   0.01     0.00  -0.01   0.01     0.00   0.00   0.00
    31   1     0.16  -0.14   0.06     0.04  -0.01   0.00    -0.01   0.00   0.00
    32   1    -0.13  -0.05  -0.20     0.23   0.16   0.27     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.01  -0.01     0.00   0.00   0.00    -0.32  -0.26   0.08
    35   1     0.04   0.02  -0.03     0.00   0.00   0.00     0.58   0.17   0.15
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.02  -0.04
    37   1     0.02   0.00   0.01     0.00   0.00   0.00     0.07   0.00   0.02
    38   1     0.26   0.13  -0.28     0.18  -0.11  -0.01    -0.02   0.01   0.01
    39   1    -0.22   0.03   0.07    -0.04   0.08  -0.07     0.01   0.00   0.01
    40   1    -0.26   0.01   0.05    -0.15   0.14  -0.07    -0.01   0.01   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1138.3642              1155.0854              1166.6299
 Red. masses --      1.5830                 2.0801                 1.4512
 Frc consts  --      1.2086                 1.6352                 1.1637
 IR Inten    --     21.7034                17.6622               210.8688
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.10   0.07   0.06     0.00   0.00   0.05
     2   6     0.00   0.00   0.00     0.16  -0.13   0.02     0.02   0.06  -0.11
     3   6     0.00   0.00   0.00    -0.07   0.03  -0.05    -0.02  -0.04   0.07
     4   1     0.01   0.00   0.00    -0.16   0.01  -0.11     0.19   0.01  -0.06
     5   1    -0.01   0.00  -0.01    -0.06  -0.02  -0.08    -0.23   0.05  -0.22
     6   1     0.01   0.00   0.00    -0.10  -0.01  -0.05     0.29   0.05   0.07
     7   6     0.00   0.00   0.00    -0.11   0.07   0.05    -0.02  -0.04   0.03
     8   1     0.00   0.00   0.00     0.06   0.33  -0.09     0.06  -0.02  -0.09
     9   1     0.00   0.01   0.00     0.12   0.34  -0.01     0.01   0.13  -0.03
    10   1     0.00  -0.01   0.00     0.14  -0.33  -0.02     0.03  -0.19  -0.09
    11   6     0.00   0.00   0.00     0.01  -0.05   0.03     0.01  -0.01   0.02
    12   8     0.00   0.00   0.00     0.01   0.01   0.00     0.01   0.00   0.00
    13   7     0.00   0.00   0.00    -0.04   0.00  -0.03    -0.10  -0.01  -0.01
    14   1     0.02   0.01   0.00     0.12  -0.03   0.07     0.41   0.18   0.02
    15   1     0.02   0.00   0.00    -0.31  -0.09  -0.16     0.51   0.06  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.31   0.09  -0.10     0.00   0.00   0.00    -0.01  -0.01   0.00
    18   1    -0.13  -0.17   0.13     0.00   0.00   0.00     0.01   0.00   0.00
    19   1    -0.01   0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.05  -0.06   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.14   0.07   0.04     0.00   0.00   0.00     0.00  -0.01   0.00
    22   1    -0.03  -0.17  -0.26     0.00   0.00   0.00     0.00   0.01   0.01
    23   6    -0.10   0.00  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.04  -0.17  -0.14     0.00   0.00   0.00     0.00   0.01   0.01
    25   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.01   0.02  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.04  -0.03   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.05  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.01   0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    30   8    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.15   0.09   0.18     0.00   0.00   0.00    -0.01   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.02  -0.01     0.35  -0.15   0.06     0.22   0.30  -0.14
    35   1     0.00   0.00   0.00    -0.37  -0.11   0.12     0.08   0.04   0.14
    36   8     0.00   0.00   0.00    -0.03   0.00  -0.03    -0.02   0.00  -0.02
    37   1     0.00   0.00   0.00     0.06   0.01   0.02     0.02   0.00   0.00
    38   1    -0.48   0.27   0.14     0.00   0.00   0.00     0.01  -0.01   0.00
    39   1     0.10  -0.09   0.18     0.01  -0.01   0.00    -0.01   0.01   0.00
    40   1    -0.38   0.20   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1186.4170              1218.3755              1234.2424
 Red. masses --      1.4939                 1.8694                 1.4184
 Frc consts  --      1.2390                 1.6350                 1.2731
 IR Inten    --    264.1478                56.4395                73.7046
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.02  -0.08
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.10
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.07
     4   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.05  -0.02   0.10
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.03   0.12
     6   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.26   0.03  -0.10
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.04
     8   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.05   0.10   0.07
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.12   0.02
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.05   0.09
    11   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.04  -0.03
    12   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.01   0.05
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.64   0.17   0.19
    15   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.29  -0.06  -0.13
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03  -0.24  -0.16     0.02   0.26   0.07     0.00   0.00   0.00
    18   1     0.10  -0.03  -0.03    -0.14   0.08   0.02     0.00   0.00   0.00
    19   1     0.17   0.11  -0.11    -0.28  -0.16   0.19     0.00   0.00   0.00
    20   6    -0.01   0.07  -0.02     0.05  -0.08   0.02     0.00   0.00   0.00
    21   6    -0.03  -0.11   0.00    -0.02   0.15  -0.02     0.00   0.00   0.00
    22   1    -0.03  -0.01   0.03     0.06   0.09   0.07     0.00   0.00   0.00
    23   6     0.03   0.03   0.01    -0.01  -0.05   0.00     0.00   0.00   0.00
    24   1     0.07   0.05   0.13    -0.12  -0.02  -0.12     0.00   0.00   0.00
    25   8     0.02  -0.01   0.01    -0.04   0.05  -0.03     0.00   0.00   0.00
    26   6    -0.08   0.02   0.02     0.03  -0.14   0.04     0.00   0.00   0.00
    27   1    -0.03  -0.12   0.08     0.07   0.16  -0.13     0.00   0.00   0.00
    28   7     0.12  -0.01  -0.01     0.04   0.05  -0.05     0.00   0.00   0.00
    29   6     0.00   0.01  -0.01     0.01  -0.01   0.06     0.00   0.00   0.00
    30   8     0.01   0.01   0.00     0.04  -0.01  -0.01     0.00   0.00   0.00
    31   1    -0.11   0.08  -0.03     0.09  -0.05   0.01     0.01  -0.01   0.00
    32   1    -0.01  -0.07   0.03    -0.03   0.05  -0.11     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.07  -0.09   0.13
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.06  -0.42
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.02
    37   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.06   0.01   0.05
    38   1    -0.12  -0.03   0.08     0.03  -0.35   0.18     0.00   0.00   0.00
    39   1    -0.63   0.22   0.10    -0.50   0.22   0.00     0.01   0.00   0.00
    40   1    -0.49  -0.07   0.04    -0.32  -0.05  -0.02     0.00   0.01   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1242.4971              1243.8943              1260.0119
 Red. masses --      1.8776                 1.7823                 1.7310
 Frc consts  --      1.7078                 1.6248                 1.6192
 IR Inten    --     81.1434               142.0231                26.6882
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.05  -0.03   0.02    -0.02  -0.05   0.04
     2   6     0.00   0.00   0.00    -0.09  -0.05  -0.06     0.06   0.15   0.06
     3   6     0.00   0.00   0.00     0.02   0.04   0.05    -0.02  -0.08  -0.02
     4   1     0.00   0.00   0.00    -0.09   0.01  -0.10     0.25  -0.02   0.15
     5   1     0.00   0.00   0.00     0.08  -0.10  -0.02    -0.18   0.17  -0.02
     6   1     0.01   0.00   0.00     0.19  -0.12   0.12    -0.08   0.19  -0.11
     7   6     0.00   0.00   0.00     0.05   0.02   0.03    -0.03  -0.05  -0.09
     8   1     0.00   0.00   0.00     0.01  -0.22  -0.01    -0.07   0.18   0.08
     9   1     0.00   0.00   0.00    -0.13   0.08  -0.02     0.19  -0.35   0.05
    10   1     0.00   0.00   0.00    -0.09   0.14  -0.07     0.11  -0.06   0.16
    11   6     0.00   0.00   0.00     0.02   0.06   0.08     0.01   0.02   0.04
    12   8     0.00   0.00   0.00     0.06   0.00   0.01     0.04   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.02   0.00     0.03   0.02  -0.01
    14   1    -0.02  -0.01   0.00     0.26  -0.02   0.16    -0.04  -0.08   0.06
    15   1    -0.01   0.00   0.00    -0.30  -0.11  -0.20    -0.30  -0.06  -0.07
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.15  -0.04   0.22     0.00   0.00   0.00     0.00   0.02   0.04
    18   1    -0.13  -0.16   0.12     0.00   0.00   0.00    -0.01  -0.02   0.01
    19   1     0.17   0.25   0.04     0.00   0.00   0.00     0.01   0.02   0.01
    20   6    -0.01   0.01  -0.10     0.00   0.00   0.00     0.00   0.00  -0.01
    21   6    -0.07  -0.02   0.15     0.00   0.00   0.00     0.00   0.00   0.01
    22   1    -0.23  -0.14   0.00     0.00   0.00   0.00    -0.02  -0.02  -0.02
    23   6     0.05   0.04  -0.08     0.00   0.00   0.00     0.00   0.01  -0.01
    24   1     0.09   0.16   0.24     0.00   0.00   0.00     0.01   0.00   0.01
    25   8    -0.08   0.06  -0.02     0.00   0.00   0.00     0.01  -0.01   0.00
    26   6     0.08  -0.04   0.03     0.00   0.00   0.00     0.00  -0.01  -0.01
    27   1     0.20   0.13   0.06     0.00   0.00   0.00     0.01   0.01   0.01
    28   7    -0.01   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00  -0.05   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    30   8     0.05  -0.01   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    31   1     0.32  -0.23   0.10    -0.01   0.00   0.00    -0.03   0.03  -0.01
    32   1    -0.14  -0.26  -0.06     0.00   0.00   0.00     0.00  -0.01   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.16  -0.01  -0.09     0.07   0.41  -0.01
    35   1     0.00   0.00   0.01    -0.07  -0.14  -0.35    -0.32  -0.17   0.00
    36   8     0.00   0.00   0.00    -0.12  -0.02  -0.07    -0.06  -0.01  -0.03
    37   1     0.00   0.00   0.00     0.49   0.07   0.29     0.22   0.03   0.13
    38   1     0.01   0.17  -0.05     0.00   0.00   0.00     0.02  -0.04   0.00
    39   1     0.16  -0.08   0.09    -0.01   0.00   0.00    -0.03   0.02  -0.01
    40   1    -0.30   0.23  -0.05    -0.01   0.00   0.00     0.02  -0.02   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1261.9791              1282.3311              1284.2901
 Red. masses --      1.5082                 1.6149                 1.6484
 Frc consts  --      1.4152                 1.5646                 1.6019
 IR Inten    --     40.2314               149.7267                55.4662
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.07   0.04  -0.06     0.06  -0.03   0.05
     2   6     0.01   0.01   0.00     0.02  -0.02   0.03    -0.02   0.02  -0.02
     3   6     0.00  -0.01   0.00     0.01   0.00  -0.04     0.00   0.00   0.03
     4   1     0.02   0.00   0.01    -0.04  -0.01   0.03     0.03   0.01  -0.02
     5   1    -0.02   0.02   0.00     0.04   0.00   0.04    -0.04   0.00  -0.03
     6   1    -0.01   0.02  -0.01    -0.12   0.00  -0.05     0.09   0.00   0.04
     7   6     0.00   0.00  -0.01    -0.01   0.00   0.01     0.01   0.00  -0.01
     8   1    -0.01   0.02   0.01     0.01   0.07   0.00    -0.01  -0.06   0.00
     9   1     0.02  -0.03   0.00     0.00   0.06  -0.01     0.00  -0.05   0.01
    10   1     0.01  -0.01   0.01     0.00  -0.03   0.00     0.00   0.02   0.00
    11   6     0.00   0.00   0.00     0.01  -0.01   0.05    -0.01   0.00  -0.03
    12   8     0.01   0.00   0.00     0.06   0.00   0.00    -0.05   0.00   0.00
    13   7     0.01   0.00   0.00     0.01  -0.03   0.01    -0.01   0.03  -0.01
    14   1    -0.02  -0.01   0.00    -0.24   0.03  -0.17     0.18  -0.02   0.13
    15   1    -0.04   0.00   0.00     0.34   0.11   0.22    -0.27  -0.09  -0.17
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.05  -0.19  -0.34     0.05   0.02   0.03     0.06   0.02   0.04
    18   1     0.11   0.15  -0.10     0.04  -0.02  -0.01     0.05  -0.03  -0.01
    19   1    -0.08  -0.15  -0.04     0.03   0.00  -0.04     0.04   0.00  -0.05
    20   6     0.02   0.01   0.06    -0.01   0.01   0.01    -0.02   0.01   0.01
    21   6    -0.05   0.00  -0.11     0.05  -0.02  -0.01     0.06  -0.03  -0.02
    22   1     0.15   0.21   0.21     0.02  -0.04  -0.08     0.02  -0.05  -0.11
    23   6     0.04  -0.05   0.06    -0.02   0.01   0.01    -0.03   0.02   0.01
    24   1    -0.10   0.01  -0.07     0.03  -0.05  -0.03     0.04  -0.07  -0.04
    25   8    -0.06   0.04  -0.01    -0.07   0.03  -0.01    -0.09   0.04  -0.01
    26   6     0.01   0.04   0.06    -0.05   0.03  -0.03    -0.07   0.04  -0.04
    27   1    -0.12  -0.05  -0.07    -0.03  -0.05   0.03    -0.04  -0.06   0.03
    28   7     0.01  -0.03  -0.02     0.01   0.01   0.03     0.02   0.01   0.03
    29   6     0.00  -0.05   0.00     0.01  -0.02   0.01     0.01  -0.03   0.02
    30   8     0.04  -0.01   0.00     0.05  -0.01   0.00     0.07  -0.02   0.00
    31   1     0.25  -0.18   0.08     0.33  -0.25   0.10     0.45  -0.35   0.14
    32   1     0.00   0.07  -0.09     0.04   0.04   0.06     0.06   0.06   0.08
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.04   0.00     0.18  -0.07   0.08    -0.14   0.06  -0.06
    35   1    -0.03  -0.02   0.00     0.15   0.16   0.12    -0.13  -0.13  -0.09
    36   8    -0.01   0.00   0.00    -0.08  -0.01  -0.03     0.06   0.00   0.02
    37   1     0.02   0.00   0.01     0.40   0.07   0.25    -0.29  -0.05  -0.19
    38   1    -0.26   0.36   0.05     0.04  -0.04  -0.07     0.06  -0.04  -0.10
    39   1     0.27  -0.15   0.14    -0.13   0.08  -0.07    -0.18   0.10  -0.09
    40   1    -0.27   0.25  -0.04     0.20  -0.17   0.04     0.27  -0.22   0.05
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1345.3087              1351.1491              1409.3960
 Red. masses --      1.3550                 1.5967                 1.3276
 Frc consts  --      1.4449                 1.7174                 1.5537
 IR Inten    --      0.7777                 1.7967                12.9272
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.12  -0.06   0.08     0.01  -0.02   0.01
     2   6     0.00   0.00   0.00     0.09   0.05  -0.04    -0.13   0.01  -0.02
     3   6     0.00   0.00   0.00    -0.02  -0.02  -0.01     0.02  -0.01  -0.06
     4   1     0.00   0.00   0.00     0.09   0.01  -0.01     0.06  -0.01   0.21
     5   1     0.00   0.00   0.00    -0.03   0.01   0.00     0.13   0.02   0.18
     6   1     0.00   0.00   0.00     0.01   0.07  -0.03    -0.04  -0.04  -0.05
     7   6     0.00   0.00   0.00    -0.04  -0.01   0.04     0.03   0.01   0.01
     8   1     0.00   0.00   0.00     0.08   0.05  -0.11    -0.02  -0.10   0.04
     9   1     0.00   0.00   0.00     0.09   0.17   0.00    -0.11  -0.02   0.00
    10   1     0.00   0.00   0.00     0.02  -0.14  -0.02    -0.02   0.00  -0.07
    11   6     0.00   0.00   0.00     0.01   0.07   0.03     0.01   0.00   0.05
    12   8     0.00   0.00   0.00     0.01  -0.01  -0.01    -0.01   0.00  -0.01
    13   7     0.00   0.00   0.00     0.03   0.02  -0.01     0.00   0.02  -0.01
    14   1     0.00   0.00   0.00    -0.02  -0.08   0.07     0.04  -0.02   0.06
    15   1     0.00   0.00   0.00    -0.21  -0.02  -0.03    -0.17  -0.03  -0.08
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.38   0.26  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.01   0.05  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.07  -0.06   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.02  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.03  -0.07  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.02   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.05  -0.04  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.10   0.01   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.04   0.06  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.02  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01  -0.07  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.11   0.11  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.02  -0.02   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.12  -0.38   0.09     0.82   0.02   0.17
    35   1     0.00   0.00   0.00     0.58   0.11  -0.50     0.07   0.03   0.21
    36   8     0.00   0.00   0.00     0.00  -0.01  -0.02     0.01   0.00  -0.02
    37   1     0.00   0.00   0.00    -0.12  -0.04  -0.08    -0.14  -0.03  -0.11
    38   1     0.55   0.18  -0.53     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.06  -0.05   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.21   0.08  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1414.4297              1419.3346              1419.7280
 Red. masses --      1.4294                 1.3887                 1.5174
 Frc consts  --      1.6849                 1.6482                 1.8020
 IR Inten    --      6.8592                 1.7373                26.1575
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.02   0.03
     2   6     0.00   0.00   0.00     0.00  -0.02   0.01     0.03  -0.14   0.05
     3   6     0.00   0.00   0.00     0.00   0.01   0.00    -0.01   0.04   0.00
     4   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.08   0.02  -0.02
     5   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.03  -0.08  -0.05
     6   1     0.00   0.00   0.00     0.00  -0.01   0.01    -0.01  -0.11   0.04
     7   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.01  -0.01  -0.05
     8   1     0.00   0.00   0.00    -0.01   0.03   0.02    -0.07   0.20   0.13
     9   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.04  -0.06
    10   1     0.00   0.00   0.00     0.00   0.03   0.02    -0.03   0.19   0.13
    11   6     0.00   0.00   0.00     0.00   0.01   0.01     0.02   0.04   0.11
    12   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    14   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.06  -0.02  -0.02
    15   1     0.00   0.00   0.00     0.00   0.00   0.01     0.01   0.02   0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.44   0.59   0.24    -0.50   0.04   0.56     0.08   0.00  -0.08
    18   1     0.07   0.13  -0.08     0.06  -0.15   0.06    -0.01   0.02  -0.01
    19   1     0.01  -0.09  -0.05     0.00  -0.03  -0.10     0.00   0.00   0.01
    20   6     0.04   0.00   0.04    -0.03   0.03   0.00     0.01  -0.01   0.00
    21   6    -0.09  -0.12  -0.05     0.10  -0.01  -0.09    -0.02   0.00   0.01
    22   1    -0.06   0.03   0.02     0.12   0.04  -0.09    -0.02  -0.01   0.01
    23   6    -0.01   0.04  -0.03    -0.04   0.01   0.01     0.01   0.00   0.00
    24   1     0.13   0.04   0.18     0.10  -0.09   0.02    -0.01   0.01   0.00
    25   8     0.00  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.03   0.04  -0.01    -0.02   0.02   0.08     0.00   0.00  -0.01
    27   1    -0.04   0.09  -0.14    -0.05  -0.11   0.08     0.01   0.02  -0.01
    28   7    -0.01  -0.02  -0.01     0.00  -0.02  -0.04     0.00   0.00   0.01
    29   6     0.00   0.05  -0.01     0.00   0.02  -0.01     0.00   0.00   0.00
    30   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.11  -0.10   0.04     0.03  -0.02   0.01    -0.01   0.00   0.00
    32   1     0.09  -0.04   0.17     0.04   0.07   0.05    -0.01  -0.01  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.10  -0.03     0.02   0.71  -0.19
    35   1     0.00   0.00   0.00     0.04   0.01  -0.03     0.28   0.10  -0.18
    36   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.01  -0.01  -0.05
    37   1     0.00   0.00   0.00    -0.04  -0.01  -0.03    -0.26  -0.06  -0.20
    38   1    -0.17  -0.20   0.32     0.20  -0.26   0.11    -0.03   0.04  -0.02
    39   1     0.06  -0.04   0.01     0.14  -0.10   0.12    -0.02   0.02  -0.02
    40   1    -0.08   0.09  -0.02    -0.27   0.16  -0.05     0.04  -0.02   0.01
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1436.6662              1444.5521              1462.1819
 Red. masses --      1.4090                 1.3985                 1.2732
 Frc consts  --      1.7134                 1.7194                 1.6038
 IR Inten    --     52.6494                52.4875                16.4297
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.06   0.02     0.00   0.00   0.00     0.00   0.01  -0.01
     2   6    -0.03   0.05  -0.01     0.00   0.00   0.00     0.03  -0.02   0.02
     3   6     0.01  -0.02  -0.01     0.00   0.00   0.00    -0.11   0.03  -0.06
     4   1    -0.01  -0.02   0.03     0.00   0.00   0.00     0.38   0.12   0.23
     5   1    -0.02   0.08   0.07     0.00   0.00   0.00     0.27  -0.22   0.32
     6   1     0.04   0.05  -0.02     0.00   0.00   0.00     0.46  -0.17   0.07
     7   6     0.01  -0.01   0.02     0.00   0.00   0.00    -0.02   0.08  -0.01
     8   1     0.02  -0.01   0.00     0.00   0.00   0.00    -0.05  -0.28  -0.08
     9   1    -0.04   0.03  -0.01     0.00   0.00   0.00     0.07  -0.28   0.13
    10   1    -0.02  -0.01  -0.04     0.00   0.00   0.00     0.17  -0.24  -0.03
    11   6     0.02   0.04   0.12     0.00   0.00   0.01     0.00   0.00   0.01
    12   8    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01  -0.06   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    14   1    -0.22   0.04  -0.21    -0.02   0.00  -0.01    -0.01   0.02  -0.03
    15   1     0.33   0.06   0.18     0.02   0.00   0.01     0.06   0.00   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.01   0.02     0.16  -0.22  -0.40     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.04   0.03  -0.02     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.01   0.05   0.08     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00  -0.02  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.04   0.06     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.03  -0.05   0.01     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.02  -0.01   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.08   0.01  -0.09     0.00   0.00   0.00
    25   8     0.00   0.00   0.00    -0.01  -0.04   0.03     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.04   0.09  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.06   0.02   0.03     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.02  -0.03  -0.02     0.00   0.00   0.00
    29   6     0.00  -0.01   0.00     0.00   0.10  -0.05     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    31   1    -0.02   0.02  -0.01     0.20  -0.19   0.08     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.06  -0.02  -0.08     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01  -0.22   0.07     0.00  -0.01   0.00    -0.12   0.04  -0.03
    35   1    -0.50  -0.22  -0.50    -0.03  -0.01  -0.04     0.01   0.01  -0.01
    36   8     0.00  -0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.26  -0.06  -0.20    -0.01   0.00  -0.01    -0.01   0.00  -0.01
    38   1    -0.02   0.03  -0.01     0.34  -0.60   0.17     0.00   0.00   0.00
    39   1    -0.01   0.01  -0.01     0.17  -0.12   0.10     0.00   0.00   0.00
    40   1     0.01  -0.01   0.00    -0.17   0.12  -0.04     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1465.6202              1481.7218              1484.3574
 Red. masses --      1.2653                 1.2419                 1.2479
 Frc consts  --      1.6013                 1.6065                 1.6199
 IR Inten    --      9.1262                 7.7882                 6.8969
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.03   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.07   0.00  -0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.25   0.07   0.14     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.16  -0.09   0.25     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.32  -0.04   0.02     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.02  -0.12   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.08   0.43   0.10     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.01   0.45  -0.19     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.24   0.38   0.13     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00  -0.01  -0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.03  -0.01   0.03     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.02   0.00  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.06  -0.07  -0.03     0.00   0.00   0.00     0.04  -0.06  -0.08
    18   1     0.24   0.21  -0.36     0.00   0.00   0.00    -0.17  -0.13   0.22
    19   1     0.42   0.22  -0.05     0.00   0.00   0.00    -0.30  -0.08   0.12
    20   6    -0.08  -0.08   0.04     0.00   0.00   0.00     0.05   0.04  -0.04
    21   6     0.03   0.03   0.01     0.00   0.00   0.00     0.00   0.01   0.03
    22   1     0.10   0.27   0.14     0.00   0.00   0.00     0.08   0.39   0.26
    23   6    -0.04  -0.05  -0.05     0.00   0.00   0.00    -0.05  -0.06  -0.09
    24   1     0.05   0.08   0.30     0.00   0.00   0.00     0.08   0.13   0.45
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    26   6    -0.01   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    27   1     0.21   0.42  -0.02     0.00   0.00   0.00    -0.09  -0.30   0.08
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.01  -0.02
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.02   0.01  -0.01     0.00   0.00   0.00     0.03  -0.03   0.01
    32   1     0.23   0.15   0.12     0.00   0.00   0.00     0.35   0.15   0.23
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.05  -0.09   0.02     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.07  -0.02   0.07     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.05   0.01   0.04     0.00   0.00   0.00
    38   1     0.04  -0.03  -0.02     0.00   0.00   0.00     0.06   0.01  -0.06
    39   1    -0.02   0.01  -0.01     0.00   0.00   0.00     0.00   0.00  -0.02
    40   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.04  -0.02   0.01
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1519.6036              1523.9489              1528.3830
 Red. masses --      1.9755                 2.1952                 1.2033
 Frc consts  --      2.6877                 3.0038                 1.6560
 IR Inten    --     96.4777               125.6714                33.5487
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.06  -0.16     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.03   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.12  -0.04  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.04   0.14   0.12     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.08   0.22  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.02  -0.09  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.17   0.06   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    10   1     0.03   0.03   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.06   0.04   0.20     0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.02   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.01   0.03   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.19   0.05   0.09    -0.01   0.00   0.00     0.00   0.00   0.00
    15   1    -0.09  -0.06  -0.14     0.02   0.01   0.01    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.07   0.04   0.07     0.01  -0.05  -0.05
    18   1     0.00   0.01   0.00    -0.18   0.25  -0.07    -0.29   0.30  -0.02
    19   1     0.00   0.00   0.01     0.09   0.20   0.19     0.13   0.23   0.18
    20   6     0.00   0.00   0.00     0.01  -0.03  -0.01     0.02  -0.02  -0.01
    21   6     0.00   0.00   0.00     0.00   0.02  -0.01    -0.01   0.00   0.01
    22   1     0.01   0.00   0.00     0.26   0.09  -0.15     0.35   0.23  -0.11
    23   6     0.00   0.00   0.00    -0.02   0.01   0.02    -0.04   0.02   0.01
    24   1     0.01  -0.01   0.00     0.24  -0.18   0.06     0.41  -0.32   0.08
    25   8     0.00   0.00   0.00     0.01  -0.08   0.05     0.00   0.03  -0.02
    26   6     0.00   0.00   0.00    -0.01  -0.12   0.07     0.01   0.05  -0.03
    27   1     0.00   0.00   0.00    -0.06  -0.09  -0.03    -0.17  -0.19  -0.09
    28   7     0.00   0.00   0.00     0.01   0.02   0.01    -0.01  -0.01   0.00
    29   6     0.00   0.00   0.00    -0.03   0.22  -0.15     0.01  -0.08   0.06
    30   8     0.00   0.00   0.00     0.00  -0.02   0.02     0.00   0.01  -0.01
    31   1     0.01   0.00   0.00     0.27  -0.26   0.12    -0.10   0.10  -0.05
    32   1    -0.01   0.00   0.00    -0.19  -0.08  -0.13    -0.23  -0.22  -0.06
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.35  -0.28   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.10   0.09   0.58    -0.01   0.00  -0.02     0.00   0.00   0.00
    36   8    -0.01  -0.02  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.23  -0.05  -0.19     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.09   0.43  -0.25     0.02  -0.15   0.10
    39   1     0.00   0.00   0.00    -0.09   0.05   0.02     0.04  -0.02   0.00
    40   1    -0.01   0.00   0.00     0.03  -0.09   0.02     0.00   0.03  -0.01
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1532.7181              1544.6651              1545.0454
 Red. masses --      1.0411                 1.0585                 1.0549
 Frc consts  --      1.4410                 1.4880                 1.4837
 IR Inten    --      0.4688                 4.6075                13.0249
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
     2   6     0.00   0.01   0.00     0.02  -0.03   0.00     0.00   0.00   0.00
     3   6    -0.02  -0.01   0.03     0.00  -0.04  -0.02     0.00   0.00   0.00
     4   1     0.29   0.07  -0.40    -0.34  -0.10  -0.04    -0.01   0.00   0.00
     5   1     0.17  -0.31   0.00    -0.07   0.41   0.39     0.00   0.01   0.01
     6   1    -0.16   0.29  -0.08     0.38   0.29  -0.07     0.01   0.01   0.00
     7   6     0.03   0.00  -0.03     0.03   0.01   0.00     0.00   0.00   0.00
     8   1    -0.28  -0.04   0.42    -0.06   0.17   0.18     0.00   0.01   0.01
     9   1    -0.33   0.14  -0.12    -0.38  -0.10  -0.02    -0.01   0.00   0.00
    10   1     0.22  -0.19   0.13     0.01  -0.16  -0.23     0.00   0.00  -0.01
    11   6     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00  -0.02   0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.02   0.01   0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07   0.06  -0.03
    18   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.39  -0.13  -0.19
    19   1     0.00   0.00   0.00     0.01   0.00  -0.01    -0.34  -0.02   0.24
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01  -0.03
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.01   0.00
    22   1     0.00   0.00   0.00    -0.01   0.00   0.01     0.27   0.00  -0.23
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.02
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.13  -0.03   0.17
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    27   1     0.00   0.00   0.00    -0.01   0.00  -0.01     0.37  -0.02   0.46
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.01    -0.13   0.12  -0.23
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02  -0.05   0.02    -0.04   0.06  -0.04     0.00   0.00   0.00
    35   1    -0.01   0.00   0.00     0.06   0.02  -0.04     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    37   1    -0.01   0.00   0.00     0.03   0.01   0.03     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.00   0.04
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.02
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.02   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1549.6900              1552.6628              1555.8813
 Red. masses --      1.0677                 1.0445                 1.0469
 Frc consts  --      1.5108                 1.4836                 1.4931
 IR Inten    --      8.8715                15.7352                12.8187
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.01  -0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.02   0.01  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.20  -0.05   0.35     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.16   0.23  -0.06     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.11  -0.29   0.08     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00  -0.04     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.28  -0.26   0.31     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.02   0.31  -0.13     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.29  -0.08   0.44     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.01   0.01  -0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03   0.05   0.12     0.00   0.00   0.00    -0.05   0.00  -0.01
    18   1    -0.16   0.39  -0.19     0.00   0.00   0.00     0.17   0.01  -0.14
    19   1     0.00   0.36   0.43     0.00   0.00   0.00    -0.14   0.05   0.17
    20   6     0.01  -0.03  -0.02     0.00   0.00   0.00    -0.02  -0.01  -0.01
    21   6     0.02  -0.03  -0.04     0.00   0.00   0.00     0.01   0.02  -0.03
    22   1    -0.21  -0.21   0.01     0.00   0.00   0.00    -0.25   0.18   0.38
    23   6     0.02  -0.01   0.01     0.00   0.00   0.00     0.01   0.03  -0.02
    24   1    -0.29   0.24  -0.04     0.00   0.00   0.00     0.11  -0.24  -0.34
    25   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.01   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    27   1    -0.02  -0.32   0.19     0.00   0.00   0.00     0.17  -0.04   0.24
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00  -0.02   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.02   0.02  -0.01     0.00   0.00   0.00     0.01  -0.01   0.01
    32   1     0.16   0.22   0.01     0.00   0.00   0.00     0.01  -0.47   0.40
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.02  -0.08  -0.02     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.02   0.00   0.01     0.00   0.00   0.00
    38   1    -0.02  -0.01   0.03     0.00   0.00   0.00    -0.01   0.01   0.00
    39   1     0.02  -0.01   0.01     0.00   0.00   0.00    -0.01   0.01  -0.04
    40   1    -0.02   0.00   0.00     0.00   0.00   0.00     0.04   0.01   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1559.0253              1703.1581              1707.0538
 Red. masses --      1.1056                 1.1033                 1.0897
 Frc consts  --      1.5832                 1.8857                 1.8710
 IR Inten    --      6.8120                94.0105               118.3957
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02   0.03     0.00   0.00   0.00     0.02   0.01  -0.01
     2   6    -0.04  -0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.09  -0.03  -0.32     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.09   0.09   0.30     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.14   0.41  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.03   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.02  -0.30  -0.18     0.00   0.01   0.00    -0.01  -0.04  -0.01
     9   1     0.47   0.14   0.02     0.00   0.00   0.00     0.02   0.00   0.00
    10   1     0.05   0.18   0.36     0.00   0.00   0.00     0.02   0.00   0.03
    11   6    -0.01  -0.01  -0.04     0.00   0.00   0.00     0.02   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.00
    13   7     0.00  -0.01   0.00     0.00   0.00   0.01    -0.02   0.00  -0.07
    14   1    -0.05   0.01  -0.04    -0.02   0.07  -0.07     0.16  -0.46   0.49
    15   1     0.04   0.00   0.01     0.00  -0.05  -0.09    -0.03   0.34   0.61
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.02   0.02   0.03     0.00   0.00   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.02   0.00  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.01   0.05  -0.05     0.00   0.01  -0.01
    29   6     0.00   0.00   0.00     0.03  -0.01   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.01  -0.03   0.03     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.13   0.10  -0.01     0.00   0.00   0.00    -0.01  -0.02   0.01
    35   1    -0.01  -0.01  -0.10     0.00   0.00   0.00    -0.03  -0.01   0.00
    36   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.05   0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.02   0.01   0.02     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.13  -0.14   0.68     0.02  -0.02   0.10
    40   1     0.00   0.00   0.00    -0.07  -0.68   0.07    -0.01  -0.10   0.01
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1782.0730              1815.1702              3108.6523
 Red. masses --      9.0062                 9.6143                 1.0385
 Frc consts  --     16.8517                18.6640                 5.9130
 IR Inten    --   1126.5178               544.7348                32.1509
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01    -0.06   0.02   0.06     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.01  -0.02  -0.01     0.00   0.00   0.00
     6   1    -0.01   0.00   0.00    -0.04   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     9   1     0.00  -0.01   0.00    -0.01  -0.04   0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.02   0.01  -0.02     0.00   0.00   0.00
    11   6     0.11   0.00  -0.02     0.70  -0.02  -0.10     0.00   0.00   0.00
    12   8    -0.07   0.00   0.01    -0.42   0.01   0.05     0.00   0.00   0.00
    13   7     0.01   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    14   1     0.00  -0.01   0.00    -0.13   0.10  -0.17     0.00   0.00   0.00
    15   1    -0.04   0.00   0.01     0.02  -0.08  -0.14     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00   0.01     0.00   0.00   0.00    -0.02   0.02  -0.02
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11   0.11   0.17
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.13   0.17  -0.15
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02   0.01
    21   6    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.02  -0.01  -0.02    -0.01   0.00   0.00     0.35  -0.40   0.40
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.01  -0.03
    24   1     0.01   0.01   0.03     0.00   0.00   0.00     0.30   0.35  -0.20
    25   8    -0.08   0.03   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    26   6    -0.06  -0.04   0.04     0.01   0.01  -0.01     0.00   0.00   0.00
    27   1     0.01   0.02   0.00     0.00   0.00   0.00     0.13  -0.09  -0.11
    28   7     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.68  -0.05  -0.09    -0.12   0.01   0.01     0.00   0.00   0.00
    30   8    -0.40   0.03   0.05     0.07  -0.01  -0.01     0.00   0.00   0.00
    31   1     0.32  -0.26   0.11    -0.05   0.04  -0.02     0.00   0.00   0.00
    32   1    -0.02   0.01  -0.03     0.00   0.00   0.01    -0.27   0.17   0.21
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.01   0.00     0.05   0.05   0.02     0.00   0.00   0.00
    35   1     0.00   0.00   0.01    -0.03   0.00   0.01     0.00   0.00   0.00
    36   8    -0.01   0.00   0.00    -0.07   0.00  -0.01     0.00   0.00   0.00
    37   1     0.06   0.01   0.04     0.35   0.07   0.24     0.00   0.00   0.00
    38   1    -0.05  -0.02   0.03     0.01   0.00  -0.01     0.01   0.01   0.01
    39   1    -0.10   0.09  -0.25     0.03  -0.02   0.05     0.00   0.00   0.00
    40   1    -0.01   0.24  -0.03    -0.02  -0.05   0.01     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3112.7203              3114.6853              3115.7287
 Red. masses --      1.0380                 1.0376                 1.0779
 Frc consts  --      5.9255                 5.9305                 6.1655
 IR Inten    --     41.1687                22.5442                22.2546
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.01     0.00   0.00   0.00     0.01  -0.02  -0.07
     3   6     0.01  -0.01   0.00     0.00   0.00   0.00    -0.02   0.01   0.00
     4   1    -0.04   0.19   0.01     0.00   0.00   0.00     0.05  -0.24   0.00
     5   1    -0.13  -0.09   0.07     0.00   0.00   0.00     0.16   0.11  -0.09
     6   1     0.01  -0.03  -0.10     0.00   0.00   0.00    -0.01   0.02   0.06
     7   6     0.02  -0.04   0.00     0.00   0.00   0.00     0.01  -0.01   0.01
     8   1    -0.51   0.12  -0.34     0.00   0.00   0.00    -0.18   0.04  -0.12
     9   1    -0.08   0.18   0.53     0.00   0.00   0.00     0.00   0.01   0.03
    10   1     0.34   0.22  -0.17     0.00   0.00   0.00     0.12   0.07  -0.05
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.02  -0.03   0.03     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.25   0.26   0.39     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.31   0.40  -0.35     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.02  -0.04   0.02     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.15   0.17  -0.17     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.13  -0.15   0.08     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.30  -0.21  -0.24     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.11  -0.07  -0.08     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.03  -0.04  -0.13     0.00   0.00   0.00    -0.17   0.24   0.85
    35   1    -0.01   0.02   0.00     0.00   0.00   0.00     0.01  -0.03   0.01
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3121.3843              3150.8239              3156.1800
 Red. masses --      1.0438                 1.0862                 1.0841
 Frc consts  --      5.9918                 6.3537                 6.3630
 IR Inten    --     24.5367                 1.7889                 3.1614
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.08   0.01
     2   6     0.00  -0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.04  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.13   0.60   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.39  -0.26   0.22     0.00   0.00   0.00    -0.02  -0.01   0.01
     6   1     0.05  -0.12  -0.40     0.00   0.00   0.00     0.00   0.00  -0.02
     7   6    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.10  -0.03   0.07     0.00   0.00   0.00     0.02   0.00   0.01
     9   1     0.02  -0.05  -0.16     0.00   0.00   0.00     0.00  -0.01  -0.02
    10   1    -0.05  -0.04   0.03     0.00   0.00   0.00     0.01   0.01   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.43   0.50  -0.43     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.07   0.08   0.11     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.08  -0.10   0.09     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.02   0.01  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.04  -0.04   0.04     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.10  -0.11   0.11     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.03  -0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.14  -0.16   0.09     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.02  -0.02  -0.03     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.07  -0.05  -0.07     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.10  -0.06  -0.09     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.06   0.09   0.33     0.00   0.00   0.00    -0.01   0.01   0.05
    35   1     0.02  -0.04   0.01     0.00   0.00   0.00    -0.35   0.92  -0.15
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.24   0.21   0.31     0.00   0.00  -0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3157.0421              3171.0976              3174.7194
 Red. masses --      1.0858                 1.1006                 1.1016
 Frc consts  --      6.3760                 6.5209                 6.5418
 IR Inten    --      2.1760                27.1377                49.4864
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.03   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.03
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.02  -0.07
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.60  -0.15   0.39
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.19   0.55
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.24   0.17  -0.14
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.19  -0.22   0.19    -0.13   0.15  -0.13     0.00   0.00   0.00
    18   1    -0.04  -0.05  -0.07     0.12   0.14   0.19     0.00   0.00   0.00
    19   1    -0.06   0.08  -0.07     0.17  -0.23   0.19     0.00   0.00   0.00
    20   6     0.01   0.00   0.01    -0.03   0.01  -0.02     0.00   0.00   0.00
    21   6    -0.02   0.02  -0.02     0.01  -0.01   0.01     0.00   0.00   0.00
    22   1    -0.09   0.10  -0.10    -0.31   0.33  -0.34     0.00   0.00   0.00
    23   6     0.01  -0.02   0.01     0.01  -0.07   0.04     0.00   0.00   0.00
    24   1     0.09   0.10  -0.06     0.36   0.40  -0.22     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.04  -0.03  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.04   0.03   0.04     0.11  -0.08  -0.11     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.06   0.04   0.05    -0.15   0.09   0.13     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.03   0.09
    35   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.48   0.42   0.61    -0.03  -0.02  -0.03     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3181.0419              3181.2764              3189.2574
 Red. masses --      1.1025                 1.0999                 1.1020
 Frc consts  --      6.5731                 6.5584                 6.6043
 IR Inten    --     39.7009                70.7835                38.4382
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
     3   6    -0.03  -0.08   0.02     0.00   0.00   0.00     0.00  -0.01  -0.01
     4   1    -0.15   0.64   0.02     0.00  -0.01   0.00    -0.02   0.09   0.00
     5   1     0.56   0.36  -0.31    -0.01   0.00   0.00     0.05   0.03  -0.03
     6   1    -0.01   0.00   0.06     0.00   0.00   0.00    -0.01   0.03   0.09
     7   6     0.01   0.00  -0.01     0.00   0.00   0.00    -0.06  -0.02   0.06
     8   1     0.01   0.00   0.00     0.00   0.00   0.00     0.07  -0.02   0.06
     9   1    -0.01   0.03   0.07     0.00   0.00   0.00     0.07  -0.18  -0.50
    10   1    -0.06  -0.04   0.03     0.00   0.00   0.00     0.62   0.43  -0.32
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.22  -0.26   0.23     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.25   0.28   0.40     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.29  -0.40   0.34     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.05   0.02  -0.05     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.02   0.02  -0.02     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.12  -0.12   0.12     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.01   0.02  -0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.18  -0.21   0.11     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.10  -0.07  -0.10    -0.01   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.04   0.03   0.03     0.01  -0.01  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.01     0.00   0.00   0.00     0.02  -0.02  -0.08
    35   1    -0.01   0.02   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.03   0.03   0.04     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3189.5140              3192.0442              3210.0445
 Red. masses --      1.1025                 1.1011                 1.1007
 Frc consts  --      6.6082                 6.6102                 6.6824
 IR Inten    --     10.5011                63.0488                32.2018
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.03  -0.08
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.26  -0.01
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.24  -0.17   0.12
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.26   0.85
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
     9   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.02   0.05
    10   1     0.01   0.01   0.00     0.00   0.00   0.00    -0.04  -0.03   0.02
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.01  -0.01     0.08  -0.09   0.08     0.00   0.00   0.00
    18   1    -0.21  -0.21  -0.31    -0.14  -0.14  -0.21     0.00   0.00   0.00
    19   1     0.02  -0.03   0.04     0.08  -0.10   0.10     0.00   0.00   0.00
    20   6    -0.02   0.04   0.05    -0.03   0.04   0.04     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    22   1    -0.04   0.05  -0.06     0.07  -0.08   0.09     0.00   0.00   0.00
    23   6     0.05  -0.01  -0.03    -0.06   0.01   0.03     0.00   0.00   0.00
    24   1    -0.19  -0.23   0.12     0.17   0.21  -0.11     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.41  -0.27  -0.33     0.41  -0.27  -0.34     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.40   0.27   0.33     0.44  -0.30  -0.36     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.03   0.10
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01  -0.01  -0.01     0.01   0.01   0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3601.2287              3611.2426              3671.5336
 Red. masses --      1.0537                 1.0543                 1.0915
 Frc consts  --      8.0514                 8.1010                 8.6694
 IR Inten    --     40.6255                38.8538                69.5396
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.03   0.05     0.00   0.00   0.00     0.02  -0.07  -0.02
    14   1     0.16  -0.38  -0.36     0.00   0.01   0.01    -0.26   0.56   0.57
    15   1    -0.08   0.74  -0.38     0.00  -0.02   0.01    -0.04   0.47  -0.26
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.01  -0.03   0.05     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.01   0.00     0.16   0.48   0.11     0.00   0.00   0.00
    40   1     0.00   0.00  -0.02    -0.04  -0.12  -0.84     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3680.9279              3879.7834              3888.4146
 Red. masses --      1.0912                 1.0654                 1.0653
 Frc consts  --      8.7108                 9.4489                 9.4898
 IR Inten    --     94.7945               268.2720               226.5327
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00    -0.04  -0.04   0.03     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.02   0.06   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.59   0.62  -0.51    -0.01  -0.01   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01   0.05
    37   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.52  -0.21  -0.83
    38   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.28  -0.80  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01  -0.06  -0.51     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Molecular mass:   332.05641 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3478.319999370.67888**********
           X            0.99977   0.01195  -0.01777
           Y           -0.01208   0.99990  -0.00713
           Z            0.01769   0.00735   0.99982
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02490     0.00924     0.00839
 Rotational constants (GHZ):           0.51885     0.19259     0.17487
 Zero-point vibrational energy     914473.3 (Joules/Mol)
                                  218.56435 (Kcal/Mol)
 Warning -- explicit consideration of  36 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     36.34    46.35    47.71    51.47   100.35
          (Kelvin)            123.01   132.16   139.86   167.81   189.17
                              207.83   232.76   248.08   280.54   294.23
                              307.61   337.92   347.17   365.26   365.54
                              371.64   403.61   426.38   434.51   512.03
                              521.77   591.28   601.01   664.83   671.52
                              775.50   790.09   796.04   818.80   864.95
                              888.93   922.20   942.67   981.73  1012.77
                             1098.53  1108.27  1230.12  1237.41  1329.83
                             1336.07  1398.87  1400.18  1445.04  1449.54
                             1458.49  1469.83  1551.33  1594.93  1637.85
                             1661.91  1678.52  1706.99  1752.97  1775.80
                             1787.67  1789.68  1812.87  1815.70  1844.99
                             1847.80  1935.60  1944.00  2027.80  2035.05
                             2042.10  2042.67  2067.04  2078.39  2103.75
                             2108.70  2131.86  2135.66  2186.37  2192.62
                             2199.00  2205.24  2222.43  2222.97  2229.66
                             2233.93  2238.56  2243.09  2450.46  2456.07
                             2564.00  2611.62  4472.65  4478.50  4481.33
                             4482.83  4490.97  4533.33  4541.03  4542.27
                             4562.50  4567.71  4576.80  4577.14  4588.62
                             4588.99  4592.63  4618.53  5181.36  5195.77
                             5282.51  5296.03  5582.14  5594.55
 
 Zero-point correction=                           0.348304 (Hartree/Particle)
 Thermal correction to Energy=                    0.370687
 Thermal correction to Enthalpy=                  0.371631
 Thermal correction to Gibbs Free Energy=         0.294421
 Sum of electronic and zero-point Energies=          -2904.761410
 Sum of electronic and thermal Energies=             -2904.739028
 Sum of electronic and thermal Enthalpies=           -2904.738084
 Sum of electronic and thermal Free Energies=        -2904.815293
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  232.610             79.963            162.502
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.295
 Rotational               0.889              2.981             34.175
 Vibrational            230.832             74.002             83.654
 Vibration     1          0.593              1.985              6.171
 Vibration     2          0.594              1.983              5.688
 Vibration     3          0.594              1.983              5.631
 Vibration     4          0.594              1.982              5.480
 Vibration     5          0.598              1.969              4.161
 Vibration     6          0.601              1.959              3.761
 Vibration     7          0.602              1.955              3.620
 Vibration     8          0.603              1.951              3.510
 Vibration     9          0.608              1.936              3.155
 Vibration    10          0.612              1.922              2.924
 Vibration    11          0.616              1.909              2.744
 Vibration    12          0.622              1.889              2.529
 Vibration    13          0.626              1.876              2.409
 Vibration    14          0.636              1.847              2.180
 Vibration    15          0.640              1.833              2.092
 Vibration    16          0.644              1.820              2.011
 Vibration    17          0.655              1.787              1.841
 Vibration    18          0.658              1.777              1.793
 Vibration    19          0.665              1.756              1.704
 Vibration    20          0.665              1.756              1.702
 Vibration    21          0.667              1.749              1.673
 Vibration    22          0.680              1.710              1.530
 Vibration    23          0.690              1.681              1.437
 Vibration    24          0.694              1.670              1.406
 Vibration    25          0.731              1.563              1.140
 Vibration    26          0.737              1.549              1.111
 Vibration    27          0.775              1.446              0.923
 Vibration    28          0.781              1.432              0.900
 Vibration    29          0.820              1.334              0.760
 Vibration    30          0.824              1.324              0.747
 Vibration    31          0.894              1.164              0.567
 Vibration    32          0.904              1.142              0.546
 Vibration    33          0.909              1.133              0.537
 Vibration    34          0.925              1.098              0.506
 Vibration    35          0.959              1.029              0.448
 Vibration    36          0.978              0.994              0.420
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.376631-135       -135.424084       -311.825477
 Total V=0       0.608847D+25         24.784508         57.068439
 Vib (Bot)       0.120599-150       -150.918656       -347.503049
 Vib (Bot)    1  0.819861D+01          0.913740          2.103965
 Vib (Bot)    2  0.642582D+01          0.807929          1.860325
 Vib (Bot)    3  0.624243D+01          0.795354          1.831369
 Vib (Bot)    4  0.578577D+01          0.762361          1.755401
 Vib (Bot)    5  0.295720D+01          0.470881          1.084243
 Vib (Bot)    6  0.240674D+01          0.381429          0.878272
 Vib (Bot)    7  0.223762D+01          0.349787          0.805414
 Vib (Bot)    8  0.211240D+01          0.324777          0.747826
 Vib (Bot)    9  0.175353D+01          0.243912          0.561629
 Vib (Bot)   10  0.154996D+01          0.190320          0.438228
 Vib (Bot)   11  0.140597D+01          0.147975          0.340725
 Vib (Bot)   12  0.124900D+01          0.096563          0.222345
 Vib (Bot)   13  0.116787D+01          0.067393          0.155179
 Vib (Bot)   14  0.102455D+01          0.010535          0.024258
 Vib (Bot)   15  0.973339D+00         -0.011736         -0.027023
 Vib (Bot)   16  0.927557D+00         -0.032659         -0.075201
 Vib (Bot)   17  0.836806D+00         -0.077375         -0.178163
 Vib (Bot)   18  0.812138D+00         -0.090370         -0.208085
 Vib (Bot)   19  0.767373D+00         -0.114993         -0.264782
 Vib (Bot)   20  0.766720D+00         -0.115363         -0.265633
 Vib (Bot)   21  0.752585D+00         -0.123445         -0.284242
 Vib (Bot)   22  0.685169D+00         -0.164202         -0.378089
 Vib (Bot)   23  0.643043D+00         -0.191760         -0.441543
 Vib (Bot)   24  0.629019D+00         -0.201337         -0.463594
 Vib (Bot)   25  0.516439D+00         -0.286981         -0.660798
 Vib (Bot)   26  0.504524D+00         -0.297118         -0.684139
 Vib (Bot)   27  0.430203D+00         -0.366327         -0.843498
 Vib (Bot)   28  0.421081D+00         -0.375635         -0.864931
 Vib (Bot)   29  0.367459D+00         -0.434791         -1.001144
 Vib (Bot)   30  0.362386D+00         -0.440828         -1.015044
 Vib (Bot)   31  0.294220D+00         -0.531327         -1.223427
 Vib (Bot)   32  0.286011D+00         -0.543617         -1.251724
 Vib (Bot)   33  0.282752D+00         -0.548595         -1.263187
 Vib (Bot)   34  0.270679D+00         -0.567545         -1.306821
 Vib (Bot)   35  0.248081D+00         -0.605407         -1.394001
 Vib (Bot)   36  0.237239D+00         -0.624814         -1.438688
 Vib (V=0)       0.194956D+10          9.289936         21.390868
 Vib (V=0)    1  0.871385D+01          0.940210          2.164913
 Vib (V=0)    2  0.694525D+01          0.841688          1.938057
 Vib (V=0)    3  0.676242D+01          0.830102          1.911381
 Vib (V=0)    4  0.630733D+01          0.799846          1.841713
 Vib (V=0)    5  0.349917D+01          0.543965          1.252527
 Vib (V=0)    6  0.295813D+01          0.471017          1.084556
 Vib (V=0)    7  0.279281D+01          0.446041          1.027047
 Vib (V=0)    8  0.267077D+01          0.426637          0.982367
 Vib (V=0)    9  0.232342D+01          0.366127          0.843039
 Vib (V=0)   10  0.212861D+01          0.328096          0.755469
 Vib (V=0)   11  0.199223D+01          0.299339          0.689253
 Vib (V=0)   12  0.184536D+01          0.266082          0.612677
 Vib (V=0)   13  0.177040D+01          0.248071          0.571205
 Vib (V=0)   14  0.164005D+01          0.214857          0.494726
 Vib (V=0)   15  0.159425D+01          0.202557          0.466405
 Vib (V=0)   16  0.155374D+01          0.191378          0.440663
 Vib (V=0)   17  0.147480D+01          0.168734          0.388525
 Vib (V=0)   18  0.145371D+01          0.162479          0.374121
 Vib (V=0)   19  0.141589D+01          0.151031          0.347761
 Vib (V=0)   20  0.141535D+01          0.150863          0.347375
 Vib (V=0)   21  0.140354D+01          0.147225          0.338997
 Vib (V=0)   22  0.134821D+01          0.129757          0.298776
 Vib (V=0)   23  0.131456D+01          0.118780          0.273500
 Vib (V=0)   24  0.130353D+01          0.115122          0.265078
 Vib (V=0)   25  0.121882D+01          0.085941          0.197887
 Vib (V=0)   26  0.121031D+01          0.082898          0.190879
 Vib (V=0)   27  0.115960D+01          0.064309          0.148077
 Vib (V=0)   28  0.115369D+01          0.062089          0.142964
 Vib (V=0)   29  0.112050D+01          0.049414          0.113779
 Vib (V=0)   30  0.111751D+01          0.048253          0.111107
 Vib (V=0)   31  0.108014D+01          0.033481          0.077093
 Vib (V=0)   32  0.107602D+01          0.031822          0.073272
 Vib (V=0)   33  0.107441D+01          0.031171          0.071773
 Vib (V=0)   34  0.106857D+01          0.028801          0.066317
 Vib (V=0)   35  0.105816D+01          0.024552          0.056533
 Vib (V=0)   36  0.105343D+01          0.022605          0.052049
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.237833D+09          8.376273         19.287081
 Rotational      0.656552D+07          6.817269         15.697343
 
                                                        Val_RR_Trans_Neu_CuCl
                                                             IR Spectrum
 
     33     33333333333333333333         11111111111111111111111111111111111111111111                                                
     88     66662111111111111111         877755555555554444444444332222222211111000009999887776666655554444333222222222111111        
     88     87101998887755521110         18005555443222886643211054886644318653072100772265760854106543661165098555431097643199873332
     80     12110209115176116539         52739630553840426257094915422042486758982474329405044251819399728136261844154552241772506325
 
     XX     XXXXXXXXXXXXXXXXXXXX         XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX XX
     XX     X                            XXXX        XX             X  X   XX               XXX              X                       
     XX                                  XX                         X  X   XX                X                                       
     XX                                  XX                                XX                X                                       
      X                                  XX                                X                                                         
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000148    0.000000560   -0.000000437
      2        6          -0.000001366    0.000002897   -0.000004505
      3        6           0.000000264    0.000005938   -0.000002902
      4        1           0.000000744    0.000004062    0.000000103
      5        1          -0.000000879    0.000006715   -0.000006086
      6        1           0.000001003    0.000009944   -0.000001717
      7        6          -0.000001692    0.000005628   -0.000009030
      8        1          -0.000003129    0.000002661   -0.000009785
      9        1          -0.000001215    0.000009374   -0.000007957
     10        1          -0.000002989    0.000006474   -0.000012255
     11        6           0.000001577    0.000005579    0.000002053
     12        8           0.000002300    0.000003673    0.000001495
     13        7          -0.000001503   -0.000003612   -0.000001414
     14        1          -0.000002033   -0.000006781   -0.000000339
     15        1          -0.000002225   -0.000003568   -0.000005929
     16       29          -0.000001308   -0.000000477    0.000000855
     17        1          -0.000000932   -0.000004292    0.000000019
     18        1           0.000000831   -0.000008076    0.000007330
     19        1           0.000002204   -0.000003219    0.000011539
     20        6           0.000003027   -0.000003499    0.000007454
     21        6           0.000000618   -0.000002433    0.000003734
     22        1          -0.000000863    0.000004590    0.000005317
     23        6           0.000007457    0.000005547    0.000000707
     24        1           0.000000106    0.000004056   -0.000000907
     25        8          -0.000003376   -0.000005378   -0.000007018
     26        6          -0.000000120   -0.000006429    0.000001372
     27        1           0.000002140   -0.000001902    0.000007688
     28        7          -0.000000939   -0.000006257    0.000009476
     29        6          -0.000004205   -0.000004509   -0.000007493
     30        8          -0.000000870   -0.000008592   -0.000002385
     31        1          -0.000004087   -0.000005502   -0.000010044
     32        1           0.000001452    0.000005765    0.000001987
     33       17           0.000001829   -0.000008541    0.000010429
     34        1          -0.000001892   -0.000000536   -0.000006202
     35        1           0.000001142   -0.000000503    0.000001969
     36        8           0.000002254    0.000009952    0.000002053
     37        1           0.000002942    0.000011843    0.000003645
     38        1          -0.000000981   -0.000010758    0.000001390
     39        1           0.000000966   -0.000009289    0.000008140
     40        1           0.000003895   -0.000001101    0.000007649
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012255 RMS     0.000005101
 Red2BG is reusing G-inverse.
 Leave Link  716 at Mon Jul 26 13:40:10 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0338\Freq\UBHandHLYP\6-311++G(d,p)\C10H22Cl1Cu1N2O4(1
 +,2)\ACF6\26-Jul-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_RR_Trans_
 Neu_CuCl\\1,2\C,-2.8034945726,0.1530452178,0.4532596724\C,-3.988533960
 3,-0.8275433786,0.3294092217\C,-5.2745288572,-0.1536393938,-0.13642789
 95\H,-5.5060671181,0.7150348732,0.4731142532\H,-6.0996803956,-0.852941
 5641,-0.0458301001\H,-5.2133098563,0.1618349797,-1.1708090213\C,-3.656
 4929138,-2.0527300595,-0.5169597499\H,-2.7551822316,-2.560708226,-0.18
 4224297\H,-3.5280264814,-1.7875655712,-1.5624233219\H,-4.4674432136,-2
 .7706939428,-0.4568282121\C,-2.133554411,0.5491828547,-0.8465043116\O,
 -0.9351264043,0.6072982871,-0.9779288585\N,-1.7575915878,-0.3450187662
 ,1.3648588525\H,-2.0470496695,-0.1787437301,2.3162139951\H,-1.65975875
 37,-1.3460032202,1.2693226657\Cu,0.0707913058,0.4621156079,1.045955715
 7\H,4.4476579923,-1.0675842114,-0.6577335165\H,5.3309691384,1.05591938
 2,0.248522664\H,4.2507153613,1.970984534,-0.7960218092\C,4.7859751242,
 1.0312996922,-0.6902275914\C,3.8483762187,-0.1681268524,-0.7572000797\
 H,2.5082502622,0.6520277592,-2.2745740544\C,3.110170647,-0.2346207036,
 -2.0905641\H,2.4598889313,-1.1021480866,-2.1568668016\O,2.7363029365,-
 2.5393418723,0.3921615539\C,2.8938627736,-0.1783647819,0.4494916353\H,
 5.5086438987,0.9769940597,-1.4974001472\N,1.9700834835,0.9667584782,0.
 5187874544\C,2.0660763835,-1.43729299,0.5335734272\O,0.8700346838,-1.4
 191836084,0.7485133735\H,2.161502374,-3.3033171278,0.4907863319\H,3.82
 85035108,-0.3014454262,-2.9003111476\Cl,-0.3930330162,2.4380293653,2.1
 018514911\H,-4.1581574044,-1.1612041945,1.3509144154\H,-3.168708775,1.
 0866937539,0.8724106968\O,-2.9665522675,0.8698597249,-1.8019243191\H,-
 2.4799640222,1.1490049469,-2.5814829044\H,3.4941833761,-0.1793195469,1
 .355116568\H,2.3102921556,1.6630850842,1.1623971419\H,1.8984553545,1.4
 243786534,-0.378158887\\Version=ES64L-G09RevD.01\State=2-A\HF=-2905.10
 97147\S2=0.753098\S2-1=0.\S2A=0.750007\RMSD=2.874e-09\RMSF=5.101e-06\Z
 eroPoint=0.3483045\Thermal=0.370687\Dipole=1.1753618,-3.0470546,-0.997
 1885\DipoleDeriv=0.2478249,-0.0243778,0.3188121,-0.1762469,0.1685074,-
 0.1744553,0.3997357,-0.0164938,0.281588,0.2433756,0.0656711,-0.066869,
 0.0983115,0.2293448,0.0441339,-0.0222495,0.0349795,0.0905101,0.0038014
 ,0.0113097,-0.0580013,-0.0392769,0.0412541,-0.0128974,-0.0139555,0.005
 5047,0.09919,0.0403378,0.0466665,-0.00596,0.0908944,-0.1082737,-0.1150
 731,0.0258399,-0.135375,-0.005963,-0.1245148,-0.1003202,-0.0115105,-0.
 1381837,-0.0364059,0.0228748,0.0063318,0.0218128,0.0934019,0.077959,0.
 0166976,0.0357923,0.0423485,0.0730904,0.0427889,-0.0305215,0.0667704,-
 0.1162729,-0.0091499,-0.0064827,0.0150729,-0.0287454,-0.0138264,-0.071
 7719,0.0123605,-0.0462793,0.0927611,-0.1320625,0.1371429,-0.0717678,0.
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 ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB.
 YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE.
     -- GREG WETTSTEIN
 Job cpu time:      25 days  0 hours 35 minutes 49.0 seconds.
 File lengths (MBytes):  RWF=   2877 Int=      0 D2E=      0 Chk=     53 Scr=      2
 Normal termination of Gaussian 09 at Mon Jul 26 13:40:10 2021.
